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

• ChemBase编号: 455319
• 分子式: C24H29ClN4O
• 平均质量: 424.96626
• 单一同位素质量: 424.20298925
• SMILES: n1(c(CN2CC(N(Cc3ccc(cc3)C)CC2)CCO)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C24H29ClN4O/c1-19-4-6-20(7-5-19)16-28-13-12-27(17-22(28)10-14-30)18-23-3-2-11-29(23)24-9-8-21(25)15-26-24/h2-9,11,15,22,30H,10,12-14,16-18H2,1H3
• InChIKey: XOHCTIZHLXLAPZ-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-[(4-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-(4-methylbenzyl)-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): 1.5520276
• LogD (pH = 7.4): 3.3228579
• Log P: 4.291631
• 摩尔折射率: 133.7238 cm^3
• 极化性: 47.64077 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: 4.75
• LOG S: -3.42
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7