2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 557658
• 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)c1cnccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C23H29N5O/c1-19-5-2-6-20(25-19)16-27-13-12-26(17-22(27)9-14-29)18-23-8-4-11-28(23)21-7-3-10-24-15-21/h2-8,10-11,15,22,29H,9,12-14,16-18H2,1H3
• InChIKey: RWQNQKZEKJELAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[1-(pyridin-3-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-3-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-[(6-methyl-2-pyridinyl)methyl]-4-{[1-(3-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): -0.73314786
• LogD (pH = 7.4): 1.1269321
• Log P: 1.574877
• 摩尔折射率: 125.4767 cm^3
• 极化性: 45.57041 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: -2.11
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7