2-{1-[(2-methylphenyl)methyl]-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 772712
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: n1(c(CN2CC(N(Cc3c(C)cccc3)CC2)CCO)ccc1)c1cnccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C24H30N4O/c1-20-6-2-3-7-21(20)17-27-14-13-26(18-23(27)10-15-29)19-24-9-5-12-28(24)22-8-4-11-25-16-22/h2-9,11-12,16,23,29H,10,13-15,17-19H2,1H3
• InChIKey: OFRVICKXDDDWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(2-methylbenzyl)-4-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.018491086
• LogD (pH = 7.4): 1.9015489
• Log P: 3.0931287
• 摩尔折射率: 128.6055 cm^3
• 极化性: 46.49523 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -1.78
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7