N-cyclopropyl-3-(piperidin-3-ylmethoxy)benzamide hydrochloride

• ChemBase ID: 55817
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: C(=O)(NC1CC1)c1cc(OCC2CNCCC2)ccc1.Cl
• Canonical SMILES: O=C(c1cccc(c1)OCC1CCCNC1)NC1CC1.Cl
• InChI: InChI=1S/C16H22N2O2.ClH/c19-16(18-14-6-7-14)13-4-1-5-15(9-13)20-11-12-3-2-8-17-10-12;/h1,4-5,9,12,14,17H,2-3,6-8,10-11H2,(H,18,19);1H
• InChIKey: CMLREFPUPJEVIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(piperidin-3-ylmethoxy)benzamide hydrochloride
• IUPAC Traditional name: N-cyclopropyl-3-(piperidin-3-ylmethoxy)benzamide hydrochloride
• Synonyms: N-Cyclopropyl-3-(piperidin-3-ylmethoxy)benzamide hydrochloride

Database IDs

• MDL Number: MFCD19103457
• PubChem SID: 162060580
• PubChem CID: 56773786

CALCULATED PROPERTIES

• Acid pKa: 14.700089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7205163
• LogD (pH = 7.4): -1.0629282
• Log P: 1.5013711
• Molar Refractivity: 78.5831 cm^3
• Polarizability: 30.477016 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false