6-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 535322
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C19H21N3O4/c23-16(9-8-13-5-2-1-3-6-13)14-7-4-10-22(12-14)18(25)15-11-17(24)21-19(26)20-15/h1-3,5-6,11,14H,4,7-10,12H2,(H2,20,21,24,26)
• InChIKey: WIZLHIHQINBNDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[3-(3-phenylpropanoyl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2500882
• LogD (pH = 7.4): 1.2340549
• Log P: 1.2502971
• 摩尔折射率: 95.9921 cm^3
• 极化性: 36.30965 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.12
• 极化表面积: 103.1 Å^2
• 可自由旋转的化学键: 5