2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 862343
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(c(CN2CC(N(Cc3nc(ccc3)C)CC2)CCO)ccc1)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C23H29N5O/c1-19-6-4-7-20(25-19)16-27-14-13-26(17-21(27)10-15-29)18-22-8-5-12-28(22)23-9-2-3-11-24-23/h2-9,11-12,21,29H,10,13-18H2,1H3
• InChIKey: NXCBDXYTEBXFTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-[(6-methyl-2-pyridinyl)methyl]-4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.007825243
• LogD (pH = 7.4): 1.7387743
• Log P: 2.1693347
• 摩尔折射率: 125.7902 cm^3
• 极化性: 44.883022 Å^3
• 极化表面积: 57.42 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: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7