2-[4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 650790
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H29N3O/c1-15(2)12-22-9-8-21(14-17(22)7-10-23)13-16-11-20-19-6-4-3-5-18(16)19/h3-6,11,15,17,20,23H,7-10,12-14H2,1-2H3
• InChIKey: BPVDFJMEFUTYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(1H-indol-3-ylmethyl)-1-isobutyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.645644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8017566
• LogD (pH = 7.4): 0.6157359
• Log P: 2.5344522
• 摩尔折射率: 96.3094 cm^3
• 极化性: 38.79599 Å^3
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.53
• LOG S: -1.45
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5