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

• ChemBase编号: 350780
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H31N3O2/c1-18-13-19(7-8-24(18)29-2)15-27-11-10-26(17-21(27)9-12-28)16-20-14-25-23-6-4-3-5-22(20)23/h3-8,13-14,21,25,28H,9-12,15-17H2,1-2H3
• InChIKey: QAYAOIWEVBQQGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-indol-3-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1H-indol-3-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(1H-indol-3-ylmethyl)-1-(4-methoxy-3-methylbenzyl)-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): 0.3491362
• LogD (pH = 7.4): 2.0582569
• Log P: 3.3703723
• 摩尔折射率: 118.6822 cm^3
• 极化性: 47.135647 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: 4.18
• LOG S: -2.83
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6