3-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}benzonitrile

• ChemBase编号: 849899
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: N1(C(CN(Cc2cc(C#N)ccc2)CC1)C)C(C)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(C(C1)C)C(C)C
• InChI: InChI=1S/C16H23N3/c1-13(2)19-8-7-18(11-14(19)3)12-16-6-4-5-15(9-16)10-17/h4-6,9,13-14H,7-8,11-12H2,1-3H3
• InChIKey: QZCXZACWYRZHFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]benzonitrile
• 别名: 3-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3626646
• LogD (pH = 7.4): 1.2584792
• Log P: 2.8078163
• 摩尔折射率: 79.9586 cm^3
• 极化性: 31.090128 Å^3
• 极化表面积: 30.27 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: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.81
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 3