3-[1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide

• ChemBase编号: 691830
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCC(C1)CCC(=O)N(C)C
• InChI: InChI=1S/C15H22N4O4/c1-18(2)13(21)6-5-10-4-3-7-19(9-10)14(22)11-8-12(20)17-15(23)16-11/h8,10H,3-7,9H2,1-2H3,(H2,16,17,20,23)
• InChIKey: LSTNIOKVAXSNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[1-(2,6-dioxo-1,3-dihydropyrimidine-4-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide
• 别名: 3-{1-[(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-3-piperidinyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 8.813878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1628202
• LogD (pH = 7.4): -1.1788516
• Log P: -1.1626109
• 摩尔折射率: 83.9868 cm^3
• 极化性: 31.607021 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.44
• LOG S: -1.63
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4