1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3-carboxamide

• ChemBase编号: 588711
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC(C(=O)N[C@@H]2CC[C@H](CC2)O)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C21H30N2O4/c1-27-19-9-2-15(3-10-19)12-13-23-14-16(4-11-20(23)25)21(26)22-17-5-7-18(24)8-6-17/h2-3,9-10,16-18,24H,4-8,11-14H2,1H3,(H,22,26)/t16?,17-,18-
• InChIKey: CPKNUTPDJLBZPI-ZNUUHSPMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.074575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1520355
• LogD (pH = 7.4): 1.152036
• Log P: 1.152036
• 摩尔折射率: 103.0749 cm^3
• 极化性: 40.218536 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -3.09
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5