2-[(phenylcarbamoyl)oxy]-3-(piperidin-1-yl)propyl N-phenylcarbamate hydrochloride

• ChemBase ID: 130735
• Molecular Formular: C22H28ClN3O4
• Molecular Mass: 433.92842
• Monoisotopic Mass: 433.17683407
• SMILES: c1ccc(cc1)NC(=O)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1.Cl
• Canonical SMILES: O=C(Nc1ccccc1)OCC(OC(=O)Nc1ccccc1)CN1CCCCC1.Cl
• InChI: InChI=1S/C22H27N3O4.ClH/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19;/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27);1H
• InChIKey: OWULVAZDMWJBLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(phenylcarbamoyl)oxy]-3-(piperidin-1-yl)propyl N-phenylcarbamate hydrochloride; 1-[(phenylcarbamoyl)oxy]-3-(piperidin-1-yl)propan-2-yl N-phenylcarbamate hydrochloride
• IUPAC Traditional name: 2-[(phenylcarbamoyl)oxy]-3-(piperidin-1-yl)propyl N-phenylcarbamate hydrochloride; 1-[(phenylcarbamoyl)oxy]-3-(piperidin-1-yl)propan-2-yl N-phenylcarbamate hydrochloride
• Synonyms: Diperodon hydrochloride; diperodon hydrochloride; 苯胺乙二酸酯; 地哌冬 盐酸盐

Database IDs

• CAS Number: 537-12-2
• EC Number: 208-659-8
• MDL Number: MFCD00083307
• PubChem SID: 24894101; 162225013
• PubChem CID: 10830

CALCULATED PROPERTIES

• Acid pKa: 12.729644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7346842
• LogD (pH = 7.4): 3.508066
• Log P: 4.4177475
• Molar Refractivity: 112.9515 cm^3
• Polarizability: 42.914898 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TZ1101000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Target: Others

Product Information

• Grade: analytical standard, for drug analysis
• Salt Data: hydrochloride