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

• ChemBase编号: 614606
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(c(CN2CC(N(CC2)C2CCCC2)CCO)ccc1)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C21H30N4O/c26-15-10-20-17-23(13-14-24(20)18-6-1-2-7-18)16-19-8-5-12-25(19)21-9-3-4-11-22-21/h3-5,8-9,11-12,18,20,26H,1-2,6-7,10,13-17H2
• InChIKey: MTDDTEIOSISFOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclopentyl-4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-cyclopentyl-4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): -0.48577365
• LogD (pH = 7.4): 1.0163766
• Log P: 2.8043938
• 摩尔折射率: 115.6784 cm^3
• 极化性: 41.061348 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: 3.11
• LOG S: -2.3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6