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

• ChemBase编号: 404216
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H29N3O/c1-18-6-8-19(9-7-18)15-26-12-11-25(17-22(26)10-13-27)16-21-14-20-4-2-3-5-23(20)24-21/h2-9,14,22,24,27H,10-13,15-17H2,1H3
• InChIKey: VROSALOXWHNWSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.47086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.67580587
• LogD (pH = 7.4): 2.4437683
• Log P: 3.4480445
• 摩尔折射率: 112.0965 cm^3
• 极化性: 44.658176 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: 4.26
• LOG S: -3.12
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6