(1S,2S)-2-[4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-1-yl]cyclohexan-1-ol

• ChemBase编号: 824246
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C22H31N3O2/c1-14-8-9-15(2)20-19(14)16(3)21(23-20)22(27)25-12-10-24(11-13-25)17-6-4-5-7-18(17)26/h8-9,17-18,23,26H,4-7,10-13H2,1-3H3/t17-,18-/m0/s1
• InChIKey: YTOUOLUQFGZXSL-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-[4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-1-yl]cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-[4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-1-yl]cyclohexan-1-ol
• 别名: (1S*,2S*)-2-{4-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-1-piperazinyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.051951
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.232835
• LogD (pH = 7.4): 2.9344313
• Log P: 3.401752
• 摩尔折射率: 109.4432 cm^3
• 极化性: 42.776527 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 2