1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 327542
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-21-15(12-16(24)22(2)18(21)26)17(25)23-10-8-19(13-20,9-11-23)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3
• InChIKey: QKWQBUOQBQCCQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68097454
• LogD (pH = 7.4): 0.6809749
• Log P: 0.68097496
• 摩尔折射率: 96.6408 cm^3
• 极化性: 36.070873 Å^3
• 极化表面积: 84.72 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -3.0
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 2