(1s,4s)-4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]cyclohexan-1-ol

• ChemBase编号: 567596
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(N1CCN(C(=O)[C@@H]2CC[C@@H](CC2)O)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C19H26N2O4/c1-25-17-8-4-15(5-9-17)19(24)21-12-10-20(11-13-21)18(23)14-2-6-16(22)7-3-14/h4-5,8-9,14,16,22H,2-3,6-7,10-13H2,1H3/t14-,16+
• InChIKey: CQWDELIFNGYBJT-FZNQNYSPSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[4-(4-methoxybenzoyl)-1-piperazinyl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9143637
• LogD (pH = 7.4): 0.9143646
• Log P: 0.9143646
• 摩尔折射率: 94.586 cm^3
• 极化性: 36.332638 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.25
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3