3-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}piperidin-3-ol

• ChemBase编号: 337362
• 分子式: C15H23ClN4O
• 平均质量: 310.82232
• 单一同位素质量: 310.15603906
• SMILES: N1(c2ncc(cc2)Cl)CCN(CC2(O)CNCCC2)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C15H23ClN4O/c16-13-2-3-14(18-10-13)20-8-6-19(7-9-20)12-15(21)4-1-5-17-11-15/h2-3,10,17,21H,1,4-9,11-12H2
• InChIKey: BICOEKHLXBGCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}piperidin-3-ol
• 别名: 3-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.050345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0668213
• LogD (pH = 7.4): -1.1847427
• Log P: 1.2440668
• 摩尔折射率: 85.6156 cm^3
• 极化性: 33.077347 Å^3
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -1.78
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 3