2-(4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazin-1-yl)benzonitrile

• ChemBase编号: 701981
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: N1(c2c(C#N)cccc2)CCN(CC2(c3ncc(cc3)C)CCNCC2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)CC1(CCNCC1)c1ccc(cn1)C
• InChI: InChI=1S/C23H29N5/c1-19-6-7-22(26-17-19)23(8-10-25-11-9-23)18-27-12-14-28(15-13-27)21-5-3-2-4-20(21)16-24/h2-7,17,25H,8-15,18H2,1H3
• InChIKey: BGZSOGDESGRJOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.680079
• LogD (pH = 7.4): -0.17005557
• Log P: 3.0822685
• 摩尔折射率: 114.2381 cm^3
• 极化性: 43.714676 Å^3
• 极化表面积: 55.19 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: 2.15
• LOG S: -3.03
• 极化表面积: 55.19 Å^2
• 可自由旋转的化学键: 4