4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}benzonitrile

• ChemBase编号: 627484
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: N1(CC(N2CCCCC2)C1)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C16H21N3/c17-10-14-4-6-15(7-5-14)11-18-12-16(13-18)19-8-2-1-3-9-19/h4-7,16H,1-3,8-9,11-13H2
• InChIKey: SPFAYHSAIWQPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}benzonitrile
• 别名: 4-[(3-piperidin-1-ylazetidin-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): -0.45811912
• LogD (pH = 7.4): 1.2627134
• Log P: 2.5279915
• 摩尔折射率: 78.1846 cm^3
• 极化性: 30.351164 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: 1.29
• LOG S: -1.42
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 3