4-[(1S,2S)-2-hydroxycyclohexyl]-N-(3-phenylphenyl)piperazine-1-carboxamide

• ChemBase编号: 540576
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1cc(c2ccccc2)ccc1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)Nc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c27-22-12-5-4-11-21(22)25-13-15-26(16-14-25)23(28)24-20-10-6-9-19(17-20)18-7-2-1-3-8-18/h1-3,6-10,17,21-22,27H,4-5,11-16H2,(H,24,28)/t21-,22-/m0/s1
• InChIKey: YXSUDDWKVQIBTA-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2S)-2-hydroxycyclohexyl]-N-(3-phenylphenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-[(1S,2S)-2-hydroxycyclohexyl]-N-(3-phenylphenyl)piperazine-1-carboxamide
• 别名: N-biphenyl-3-yl-4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.246136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2941679
• LogD (pH = 7.4): 3.0181913
• Log P: 3.5434747
• 摩尔折射率: 112.9531 cm^3
• 极化性: 44.579746 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.67
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3