N-(adamantan-2-ylmethyl)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 553967
• 分子式: C24H31ClN2O2
• 平均质量: 414.96814
• 单一同位素质量: 414.20740592
• SMILES: N1(C(=O)CCC(C(=O)NCC2C3CC4CC2CC(C3)C4)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C24H31ClN2O2/c25-21-4-1-15(2-5-21)13-27-14-18(3-6-23(27)28)24(29)26-12-22-19-8-16-7-17(10-19)11-20(22)9-16/h1-2,4-5,16-20,22H,3,6-14H2,(H,26,29)
• InChIKey: QENZTLNVVJMHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-1-(4-chlorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.167156
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5474463
• LogD (pH = 7.4): 3.5474465
• Log P: 3.5474465
• 摩尔折射率: 114.3128 cm^3
• 极化性: 44.84131 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.05
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5