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

• ChemBase编号: 347926
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(C(=O)CCC(C(=O)NCC2(O)CCCCC2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H34N2O3/c23-18-10-9-17(14-22(18)13-16-7-3-1-4-8-16)19(24)21-15-20(25)11-5-2-6-12-20/h16-17,25H,1-15H2,(H,21,24)
• InChIKey: KTFOPSLEBTUYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(1-hydroxycyclohexyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(1-hydroxycyclohexyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-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): 2.031241
• LogD (pH = 7.4): 2.0312414
• Log P: 2.0312414
• 摩尔折射率: 97.5015 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.56
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5