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

• ChemBase编号: 603877
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: n1(c(CN2CC(N(CC2)C2CCCC2)CCO)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C21H29ClN4O/c22-17-7-8-21(23-14-17)26-10-3-6-19(26)15-24-11-12-25(18-4-1-2-5-18)20(16-24)9-13-27/h3,6-8,10,14,18,20,27H,1-2,4-5,9,11-13,15-16H2
• InChIKey: DUDYKAJLAPNPQZ-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-cyclopentylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-cyclopentylpiperazin-2-yl)ethanol
• 别名: 2-(4-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-cyclopentyl-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): 0.12442565
• LogD (pH = 7.4): 1.6227231
• Log P: 3.4084384
• 摩尔折射率: 120.4832 cm^3
• 极化性: 42.9174 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: 3.85
• LOG S: -3.03
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6