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

• ChemBase编号: 477076
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(c(CN2CC(N(CC2)C2CCCCC2)CCO)ccc1)c1cnccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C22H32N4O/c27-15-10-22-18-24(13-14-26(22)19-6-2-1-3-7-19)17-21-9-5-12-25(21)20-8-4-11-23-16-20/h4-5,8-9,11-12,16,19,22,27H,1-3,6-7,10,13-15,17-18H2
• InChIKey: UQLCFEVYHHHPBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8950408
• LogD (pH = 7.4): 0.6602898
• Log P: 2.6545048
• 摩尔折射率: 119.9659 cm^3
• 极化性: 43.594685 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -1.65
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6