2-chloro-N-{[1-(5-phenylpentanoyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 761105
• Molecular Formular: C24H29ClN2O2
• Molecular Mass: 412.95226
• Monoisotopic Mass: 412.19175586
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccccc1Cl)CCCCc1ccccc1
• InChI: InChI=1S/C24H29ClN2O2/c25-22-14-6-5-13-21(22)24(29)26-17-20-12-8-16-27(18-20)23(28)15-7-4-11-19-9-2-1-3-10-19/h1-3,5-6,9-10,13-14,20H,4,7-8,11-12,15-18H2,(H,26,29)
• InChIKey: UICLCYWKHXOXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[1-(5-phenylpentanoyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2-chloro-N-{[1-(5-phenylpentanoyl)piperidin-3-yl]methyl}benzamide
• Synonyms: 2-chloro-N-{[1-(5-phenylpentanoyl)-3-piperidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.60756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.57551
• LogD (pH = 7.4): 4.5755105
• Log P: 4.5755105
• Molar Refractivity: 117.8043 cm^3
• Polarizability: 45.294727 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.23
• LOG S: -6.5
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8