2-methyl-2-{4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}propanenitrile

• ChemBase编号: 534385
• 分子式: C20H23N3
• 平均质量: 305.41672
• 单一同位素质量: 305.18919775
• SMILES: n1c(c2ccc(C(C#N)(C)C)cc2)ccc(CN2CCCC2)c1
• Canonical SMILES: N#CC(c1ccc(cc1)c1ccc(cn1)CN1CCCC1)(C)C
• InChI: InChI=1S/C20H23N3/c1-20(2,15-21)18-8-6-17(7-9-18)19-10-5-16(13-22-19)14-23-11-3-4-12-23/h5-10,13H,3-4,11-12,14H2,1-2H3
• InChIKey: ZEYGCSPJIYXQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-{4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}propanenitrile
• IUPAC传统名: 2-methyl-2-{4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}propanenitrile
• 别名: 2-methyl-2-{4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}propanenitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7027037
• LogD (pH = 7.4): 2.2698026
• Log P: 3.930541
• 摩尔折射率: 94.1114 cm^3
• 极化性: 37.679344 Å^3
• 极化表面积: 39.92 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.85
• 极化表面积: 39.92 Å^2
• 可自由旋转的化学键: 4