6-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 441421
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=c1cc(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C20H23N3O4/c1-14(24)20(15-7-5-4-6-8-15)9-11-23(12-10-20)18(26)16-13-17(25)22(3)19(27)21(16)2/h4-8,13H,9-12H2,1-3H3
• InChIKey: PWEHKJKIGPTHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-[(4-acetyl-4-phenyl-1-piperidinyl)carbonyl]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9526512
• LogD (pH = 7.4): 0.95265156
• Log P: 0.9526516
• 摩尔折射率: 101.2126 cm^3
• 极化性: 38.14185 Å^3
• 极化表面积: 78.0 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: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.11
• 极化表面积: 81.38 Å^2
• 可自由旋转的化学键: 3