2-{1-[(3-methoxyphenyl)methyl]-4-[(3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 628852
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C24H31N3O2/c1-18-22-8-3-4-9-23(22)25-24(18)17-26-11-12-27(20(16-26)10-13-28)15-19-6-5-7-21(14-19)29-2/h3-9,14,20,25,28H,10-13,15-17H2,1-2H3
• InChIKey: SRRDDVJEAOYKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methoxybenzyl)-4-[(3-methyl-1H-indol-2-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.863727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.619551
• LogD (pH = 7.4): 2.3939567
• Log P: 3.2903733
• 摩尔折射率: 118.5597 cm^3
• 极化性: 47.134624 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: 4.13
• LOG S: -2.71
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6