2-[4-(1H-indol-3-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 406859
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H33N3O2/c1-18-19(2)25(30-3)9-8-20(18)16-28-12-11-27(17-22(28)10-13-29)15-21-14-26-24-7-5-4-6-23(21)24/h4-9,14,22,26,29H,10-13,15-17H2,1-3H3
• InChIKey: CAHYPYMKZRFOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-indol-3-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1H-indol-3-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(1H-indol-3-ylmethyl)-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.645635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8082427
• LogD (pH = 7.4): 2.4931734
• Log P: 3.8837936
• 摩尔折射率: 123.7234 cm^3
• 极化性: 48.90211 Å^3
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.58
• LOG S: -2.86
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6