4-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)benzonitrile

• ChemBase编号: 741176
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: N1(CC(CN2CCN(CC2)C)CCC1)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCCC(C1)CN1CCN(CC1)C
• InChI: InChI=1S/C19H28N4/c1-21-9-11-22(12-10-21)15-19-3-2-8-23(16-19)14-18-6-4-17(13-20)5-7-18/h4-7,19H,2-3,8-12,14-16H2,1H3
• InChIKey: YDTJYBBGXFBDFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 4-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)benzonitrile
• 别名: 4-({3-[(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): -3.486388
• LogD (pH = 7.4): -0.2634816
• Log P: 2.146822
• 摩尔折射率: 96.5427 cm^3
• 极化性: 37.410553 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: 1.09
• LOG S: -1.67
• 极化表面积: 33.51 Å^2
• 可自由旋转的化学键: 4