N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(4-chlorophenyl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 397780
• Molecular Formular: C27H28ClN3O3
• Molecular Mass: 477.98252
• Monoisotopic Mass: 477.18191945
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H28ClN3O3/c28-22-6-1-19(2-7-22)16-29-23-11-13-31(14-12-23)24-8-4-21(5-9-24)27(32)30-17-20-3-10-25-26(15-20)34-18-33-25/h1-10,15,23,29H,11-14,16-18H2,(H,30,32)
• InChIKey: OSZWCZLUHPLEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(4-chlorophenyl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(4-chlorophenyl)methyl]amino}piperidin-1-yl)benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-4-{4-[(4-chlorobenzyl)amino]-1-piperidinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2882777
• LogD (pH = 7.4): 2.3015451
• Log P: 4.475589
• Molar Refractivity: 134.415 cm^3
• Polarizability: 51.494648 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.85
• LOG S: -6.76
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7