4-phenyl-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carbonitrile

• ChemBase编号: 447363
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: N1(C(=O)CCc2ccncc2)CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)CCc1ccncc1)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c21-16-20(18-4-2-1-3-5-18)10-14-23(15-11-20)19(24)7-6-17-8-12-22-13-9-17/h1-5,8-9,12-13H,6-7,10-11,14-15H2
• InChIKey: YXTVHKYQHILOMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carbonitrile
• IUPAC传统名: 4-phenyl-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carbonitrile
• 别名: 4-phenyl-1-(3-pyridin-4-ylpropanoyl)piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.182612
• LogD (pH = 7.4): 2.2974367
• Log P: 2.2991776
• 摩尔折射率: 93.3825 cm^3
• 极化性: 35.917633 Å^3
• 极化表面积: 56.99 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: 2.09
• LOG S: -2.28
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 4