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

• ChemBase编号: 348713
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2[nH]c3c(c2)cccc3)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H33N3O2/c1-18-19(2)25(30-3)9-8-21(18)15-28-12-11-27(17-23(28)10-13-29)16-22-14-20-6-4-5-7-24(20)26-22/h4-9,14,23,26,29H,10-13,15-17H2,1-3H3
• InChIKey: DKURQUGGXSRWNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.47086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0468748
• LogD (pH = 7.4): 2.8164153
• Log P: 3.8037946
• 摩尔折射率: 123.6009 cm^3
• 极化性: 48.902287 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: -2.41
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6