2-({4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)benzonitrile

• ChemBase编号: 578172
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: N1(Cc2c(C#N)cccc2)CCC(CN2CCN(CC2)C)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)CN1CCN(CC1)C
• InChI: InChI=1S/C19H28N4/c1-21-10-12-23(13-11-21)15-17-6-8-22(9-7-17)16-19-5-3-2-4-18(19)14-20/h2-5,17H,6-13,15-16H2,1H3
• InChIKey: UULCAXCBLFEGQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1939273
• LogD (pH = 7.4): -0.15344955
• Log P: 2.1052651
• 摩尔折射率: 96.6415 cm^3
• 极化性: 37.410942 Å^3
• 极化表面积: 33.51 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: 0
• Log P: 1.13
• LOG S: -1.7
• 极化表面积: 33.51 Å^2
• 可自由旋转的化学键: 4