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

• ChemBase编号: 694167
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H29N3O/c1-15(2)12-22-9-8-21(14-18(22)7-10-23)13-17-11-16-5-3-4-6-19(16)20-17/h3-6,11,15,18,20,23H,7-10,12-14H2,1-2H3
• InChIKey: ZXUSSXFJJZCVCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.470865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7851619
• LogD (pH = 7.4): 0.76999
• Log P: 2.4544532
• 摩尔折射率: 96.1869 cm^3
• 极化性: 38.796165 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: -1.73
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5