4-[(1S,2S)-2-hydroxycyclohexyl]-N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 733069
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1c(c(N2CCCC2)ccc1)C
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C22H34N4O2/c1-17-18(7-6-9-19(17)24-11-4-5-12-24)23-22(28)26-15-13-25(14-16-26)20-8-2-3-10-21(20)27/h6-7,9,20-21,27H,2-5,8,10-16H2,1H3,(H,23,28)/t20-,21-/m0/s1
• InChIKey: JXEHFOJDMDWBBM-SFTDATJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4508705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6077344
• LogD (pH = 7.4): 2.3865798
• Log P: 2.923512
• 摩尔折射率: 114.8277 cm^3
• 极化性: 43.147137 Å^3
• 极化表面积: 59.05 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: 2.41
• LOG S: -4.08
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 3