2-{4-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 678280
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C18H27N3O/c1-13-4-5-17-16(10-13)14(2)18(19-17)12-21-8-7-20(3)15(11-21)6-9-22/h4-5,10,15,19,22H,6-9,11-12H2,1-3H3
• InChIKey: HBWUBTOPOZBING-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.886742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.62261236
• LogD (pH = 7.4): 1.13291
• Log P: 2.2369928
• 摩尔折射率: 92.5251 cm^3
• 极化性: 36.786575 Å^3
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -1.86
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 4