1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 680369
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cc(C)c(n(c1=O)C)CC)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-4-19-16(2)14-18(20(26)24(19)3)21(27)25-12-10-22(15-23,11-13-25)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3
• InChIKey: XCJBXHZXJFYSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridin-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): 2.2570238
• LogD (pH = 7.4): 2.2570248
• Log P: 2.2570248
• 摩尔折射率: 107.2142 cm^3
• 极化性: 40.107903 Å^3
• 极化表面积: 64.41 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: 2.22
• LOG S: -4.01
• 极化表面积: 66.1 Å^2
• 可自由旋转的化学键: 3