N-[(3-chlorophenyl)methyl]-3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propanamide

• ChemBase ID: 601485
• Molecular Formular: C20H29ClN2O2
• Molecular Mass: 364.90946
• Monoisotopic Mass: 364.19175586
• SMILES: C1(CN(CCC(=O)NCc2cc(Cl)ccc2)CCC1)(CC1CC1)CO
• Canonical SMILES: OCC1(CCCN(C1)CCC(=O)NCc1cccc(c1)Cl)CC1CC1
• InChI: InChI=1S/C20H29ClN2O2/c21-18-4-1-3-17(11-18)13-22-19(25)7-10-23-9-2-8-20(14-23,15-24)12-16-5-6-16/h1,3-4,11,16,24H,2,5-10,12-15H2,(H,22,25)
• InChIKey: LUFBKJVVZBAPOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propanamide
• Synonyms: N-(3-chlorobenzyl)-3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.67085123
• LogD (pH = 7.4): 0.7148898
• Log P: 2.675416
• Molar Refractivity: 101.6432 cm^3
• Polarizability: 39.866875 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.41
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8