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

• ChemBase编号: 692603
• 分子式: C21H28ClN5
• 平均质量: 385.93352
• 单一同位素质量: 385.2033236
• SMILES: N1(c2ncccc2Cl)CCN(CC2(c3ncc(cc3)C)CCNCC2)CC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C21H28ClN5/c1-17-4-5-19(25-15-17)21(6-9-23-10-7-21)16-26-11-13-27(14-12-26)20-18(22)3-2-8-24-20/h2-5,8,15,23H,6-7,9-14,16H2,1H3
• InChIKey: FKCBZSZDQBXXDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9714061
• LogD (pH = 7.4): 0.3947625
• Log P: 3.2070022
• 摩尔折射率: 111.4779 cm^3
• 极化性: 42.845882 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.86
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4