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

• ChemBase编号: 565338
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)C1=C(C)NC(=O)NC1C)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-13-16(14(2)22-18(25)21-13)17(24)23-10-8-19(12-20,9-11-23)15-6-4-3-5-7-15/h3-7,13H,8-11H2,1-2H3,(H2,21,22,25)
• InChIKey: LMICXPUNRVLVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.482509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59788775
• LogD (pH = 7.4): 0.59788597
• Log P: 0.5978891
• 摩尔折射率: 95.625 cm^3
• 极化性: 35.970627 Å^3
• 极化表面积: 85.23 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: 2
• Log P: 2.38
• LOG S: -3.96
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 2