2-(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 520809
• 分子式: C21H31ClN4O
• 平均质量: 390.95004
• 单一同位素质量: 390.21863931
• SMILES: n1(c(CN2CC(N(CC2)CCC(C)C)CCO)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C21H31ClN4O/c1-17(2)7-10-25-12-11-24(15-19(25)8-13-27)16-20-4-3-9-26(20)21-6-5-18(22)14-23-21/h3-6,9,14,17,19,27H,7-8,10-13,15-16H2,1-2H3
• InChIKey: AIHWBIUCQSYWNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41423473
• LogD (pH = 7.4): 1.9567447
• Log P: 3.6646545
• 摩尔折射率: 122.4922 cm^3
• 极化性: 43.646355 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.55
• LOG S: -3.14
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7