1-[(4-chlorophenyl)methyl]-N-cyclooctyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 613302
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: N1(C(=O)CCC(C(=O)NC2CCCCCCC2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NC1CCCCCCC1
• InChI: InChI=1S/C21H29ClN2O2/c22-18-11-8-16(9-12-18)14-24-15-17(10-13-20(24)25)21(26)23-19-6-4-2-1-3-5-7-19/h8-9,11-12,17,19H,1-7,10,13-15H2,(H,23,26)
• InChIKey: XEABSUZRPOMXFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.080941
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9009461
• LogD (pH = 7.4): 3.9009466
• Log P: 3.9009466
• 摩尔折射率: 104.194 cm^3
• 极化性: 40.773342 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 4.37
• LOG S: -4.75
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4