1-cyclohexyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 483045
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(CCC(C(=O)NCC(c2cc(O)ccc2)O)CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCC(c1cccc(c1)O)O
• InChI: InChI=1S/C20H30N2O3/c23-18-8-4-5-16(13-18)19(24)14-21-20(25)15-9-11-22(12-10-15)17-6-2-1-3-7-17/h4-5,8,13,15,17,19,23-24H,1-3,6-7,9-12,14H2,(H,21,25)
• InChIKey: UPLSVQWXSHVUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.289665
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.192233
• LogD (pH = 7.4): -0.3057276
• Log P: 1.275442
• 摩尔折射率: 98.6591 cm^3
• 极化性: 38.60487 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 2.11
• LOG S: -2.95
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5