N-[(3-chlorophenyl)methyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 639271
• Molecular Formular: C20H29ClN2O2
• Molecular Mass: 364.90946
• Monoisotopic Mass: 364.19175586
• SMILES: N1(CC2COCC2)CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C20H29ClN2O2/c21-19-3-1-2-17(12-19)13-22-20(24)5-4-16-6-9-23(10-7-16)14-18-8-11-25-15-18/h1-3,12,16,18H,4-11,13-15H2,(H,22,24)
• InChIKey: BYCSHECRJMMQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-chlorobenzyl)-3-[1-(tetrahydro-3-furanylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81501746
• LogD (pH = 7.4): -0.07200148
• Log P: 2.6604764
• Molar Refractivity: 102.2761 cm^3
• Polarizability: 39.939068 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.71
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7