4-(4-{[(4-chlorophenyl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 528500
• Molecular Formular: C25H27ClN4O
• Molecular Mass: 434.96108
• Monoisotopic Mass: 434.18733918
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NCc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H27ClN4O/c26-22-7-3-19(4-8-22)17-28-23-11-14-30(15-12-23)24-9-5-21(6-10-24)25(31)29-18-20-2-1-13-27-16-20/h1-10,13,16,23,28H,11-12,14-15,17-18H2,(H,29,31)
• InChIKey: LORXSLLBLJWNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(4-chlorophenyl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-(4-{[(4-chlorophenyl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-{4-[(4-chlorobenzyl)amino]-1-piperidinyl}-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.60746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3748437
• LogD (pH = 7.4): 1.4596256
• Log P: 3.6346827
• Molar Refractivity: 126.4912 cm^3
• Polarizability: 48.132774 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.79
• LOG S: -6.58
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7