1-[(4-chlorophenyl)methyl]-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)piperidin-2-one

• ChemBase编号: 655961
• 分子式: C24H25ClN2O2
• 平均质量: 408.9205
• 单一同位素质量: 408.16045573
• SMILES: N1(C(=O)CCC(C(=O)N2CC=C(CC2)c2ccccc2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C24H25ClN2O2/c25-22-9-6-18(7-10-22)16-27-17-21(8-11-23(27)28)24(29)26-14-12-20(13-15-26)19-4-2-1-3-5-19/h1-7,9-10,12,21H,8,11,13-17H2
• InChIKey: PMIDEYHUABIDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)piperidin-2-one
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-2-one
• 别名: 1-(4-chlorobenzyl)-5-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5964646
• LogD (pH = 7.4): 3.596465
• Log P: 3.596465
• 摩尔折射率: 116.3561 cm^3
• 极化性: 44.668682 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.72
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4