1-methyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 368982
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-18(13-7-4-3-5-8-13)9-6-10-21(12-18)16(23)14-11-20(2)17(24)19-15(14)22/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,19,22,24)
• InChIKey: FELTWVPYFDHEGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-methyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)-3H-pyrimidine-2,4-dione
• 别名: 1-methyl-5-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.976129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3230377
• LogD (pH = 7.4): 1.3119377
• Log P: 1.3231815
• 摩尔折射率: 89.6626 cm^3
• 极化性: 34.368977 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -3.73
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 2