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

• ChemBase编号: 567919
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: N1(CC(N2CCCCC2)CC1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C17H23N3/c18-12-15-5-4-6-16(11-15)13-19-10-7-17(14-19)20-8-2-1-3-9-20/h4-6,11,17H,1-3,7-10,13-14H2
• InChIKey: JCZBSVBOWDTRIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}benzonitrile
• 别名: 3-[(3-piperidin-1-ylpyrrolidin-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): -0.9415211
• LogD (pH = 7.4): 0.38236466
• Log P: 2.5879512
• 摩尔折射率: 83.05 cm^3
• 极化性: 32.197254 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: 1.74
• LOG S: -1.91
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 3