2-{1-cyclohexyl-4-[(3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 638717
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H33N3O/c1-17-20-9-5-6-10-21(20)23-22(17)16-24-12-13-25(19(15-24)11-14-26)18-7-3-2-4-8-18/h5-6,9-10,18-19,23,26H,2-4,7-8,11-16H2,1H3
• InChIKey: UGSCIFHLOLQYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclohexyl-4-[(3-methyl-1H-indol-2-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.863729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1556581
• LogD (pH = 7.4): 1.49658
• Log P: 3.522842
• 摩尔折射率: 108.4981 cm^3
• 极化性: 43.51401 Å^3
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.37
• LOG S: -2.92
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5