4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]benzonitrile

• ChemBase编号: 528724
• 分子式: C17H17N3
• 平均质量: 263.33698
• 单一同位素质量: 263.14224756
• SMILES: n1c(c2ccc(C#N)cc2)ccc(CN2CCCC2)c1
• Canonical SMILES: N#Cc1ccc(cc1)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C17H17N3/c18-11-14-3-6-16(7-4-14)17-8-5-15(12-19-17)13-20-9-1-2-10-20/h3-8,12H,1-2,9-10,13H2
• InChIKey: WLPNJSLMECEFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]benzonitrile
• IUPAC传统名: 4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]benzonitrile
• 别名: 4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23446344
• LogD (pH = 7.4): 1.3341011
• Log P: 2.9919395
• 摩尔折射率: 80.4706 cm^3
• 极化性: 32.299248 Å^3
• 极化表面积: 39.92 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: 1.92
• LOG S: -2.02
• 极化表面积: 39.92 Å^2
• 可自由旋转的化学键: 3