1-(5,6-dimethylpyridine-3-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 392549
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)cc(c(nc1)C)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cnc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c1-15-12-17(13-22-16(15)2)19(24)23-10-8-20(14-21,9-11-23)18-6-4-3-5-7-18/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: PGNNAEIYZWWUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6-dimethylpyridine-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(5,6-dimethylpyridine-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(5,6-dimethylpyridin-3-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4438906
• LogD (pH = 7.4): 2.5181935
• Log P: 2.5192351
• 摩尔折射率: 94.3628 cm^3
• 极化性: 35.546307 Å^3
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.35
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 2