N-[(2-chlorophenyl)methyl]-3-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 406736
• Molecular Formular: C24H31ClN2O3
• Molecular Mass: 430.96754
• Monoisotopic Mass: 430.20232054
• SMILES: N1(Cc2ccc(cc2)OCCO)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C24H31ClN2O3/c25-23-6-2-1-5-21(23)16-26-24(29)12-9-19-4-3-13-27(17-19)18-20-7-10-22(11-8-20)30-15-14-28/h1-2,5-8,10-11,19,28H,3-4,9,12-18H2,(H,26,29)
• InChIKey: BFVYXCFFXCZCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(2-chlorobenzyl)-3-{1-[4-(2-hydroxyethoxy)benzyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.74488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54271436
• LogD (pH = 7.4): 2.2353592
• Log P: 3.596355
• Molar Refractivity: 120.9735 cm^3
• Polarizability: 47.181988 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.7
• LOG S: -4.29
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 10