N-[(3-chlorophenyl)methyl]-3-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 327368
• Molecular Formular: C23H29ClN2O2
• Molecular Mass: 400.94156
• Monoisotopic Mass: 400.19175586
• SMILES: N1(Cc2ccc(cc2)OC)CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C23H29ClN2O2/c1-28-22-8-5-19(6-9-22)17-26-13-11-18(12-14-26)7-10-23(27)25-16-20-3-2-4-21(24)15-20/h2-6,8-9,15,18H,7,10-14,16-17H2,1H3,(H,25,27)
• InChIKey: FBMHNTAKKLGAFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-chlorobenzyl)-3-[1-(4-methoxybenzyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.982684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0185062
• LogD (pH = 7.4): 2.6218028
• Log P: 4.2085032
• Molar Refractivity: 114.7582 cm^3
• Polarizability: 44.71759 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.58
• LOG S: -4.66
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7