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

• ChemBase编号: 738513
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(CN(Cc2[nH]c3c(c2)cccc3)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H31N3O2/c1-18-13-19(7-8-24(18)29-2)15-27-11-10-26(17-22(27)9-12-28)16-21-14-20-5-3-4-6-23(20)25-21/h3-8,13-14,22,25,28H,9-12,15-17H2,1-2H3
• InChIKey: MYXCUYMCVKJICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(1H-indol-2-ylmethyl)-1-(4-methoxy-3-methylbenzyl)-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): 0.6710475
• LogD (pH = 7.4): 2.445626
• Log P: 3.2903733
• 摩尔折射率: 118.5597 cm^3
• 极化性: 47.135826 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: -2.43
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6