1-cycloheptyl-N-[(1-hydroxycyclohexyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 443293
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(CC(C(=O)NCC2(O)CCCCC2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H34N2O3/c23-18-11-10-16(14-22(18)17-8-4-1-2-5-9-17)19(24)21-15-20(25)12-6-3-7-13-20/h16-17,25H,1-15H2,(H,21,24)
• InChIKey: APQPPBIXEATWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(1-hydroxycyclohexyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(1-hydroxycyclohexyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[(1-hydroxycyclohexyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.387555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1607969
• LogD (pH = 7.4): 2.160797
• Log P: 2.1607974
• 摩尔折射率: 97.3717 cm^3
• 极化性: 38.424145 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.94
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4