N-(cyclopropylmethyl)piperidine-3-carboxamide hydrochloride

• ChemBase ID: 259082
• Molecular Formular: C10H19ClN2O
• Molecular Mass: 218.72366
• Monoisotopic Mass: 218.11859092
• SMILES: C(=O)(C1CNCCC1)NCC1CC1.Cl
• Canonical SMILES: O=C(C1CCCNC1)NCC1CC1.Cl
• InChI: InChI=1S/C10H18N2O.ClH/c13-10(12-6-8-3-4-8)9-2-1-5-11-7-9;/h8-9,11H,1-7H2,(H,12,13);1H
• InChIKey: CJNZUTCVTVLDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)piperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(cyclopropylmethyl)piperidine-3-carboxamide hydrochloride
• Synonyms: N-(cyclopropylmethyl)piperidine-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD11857939
• PubChem SID: 164314992
• PubChem CID: 42943658

CALCULATED PROPERTIES

• Acid pKa: 16.095581
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9525888
• LogD (pH = 7.4): -1.9344357
• Log P: 0.23345035
• Molar Refractivity: 51.5822 cm^3
• Polarizability: 20.424976 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.537

Product Information

• Purity: 95%