1-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]cyclopentane-1-carbonitrile

• ChemBase编号: 342860
• 分子式: C21H22N2
• 平均质量: 302.41278
• 单一同位素质量: 302.17829871
• SMILES: c12c(c3ccc(C4(C#N)CCCC4)cc3)cccc1CNCC2
• Canonical SMILES: N#CC1(CCCC1)c1ccc(cc1)c1cccc2c1CCNC2
• InChI: InChI=1S/C21H22N2/c22-15-21(11-1-2-12-21)18-8-6-16(7-9-18)19-5-3-4-17-14-23-13-10-20(17)19/h3-9,23H,1-2,10-14H2
• InChIKey: JIDHGJDYBQWAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]cyclopentane-1-carbonitrile
• IUPAC传统名: 1-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]cyclopentane-1-carbonitrile
• 别名: 1-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]cyclopentanecarbonitrile

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.275913
• LogD (pH = 7.4): 2.4203215
• Log P: 4.4388175
• 摩尔折射率: 94.514 cm^3
• 极化性: 37.795284 Å^3
• 极化表面积: 35.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.75
• 极化表面积: 35.82 Å^2
• 可自由旋转的化学键: 2