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

• ChemBase编号: 826157
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C16H22N4O4/c21-13-10-12(17-16(24)18-13)15(23)20-8-4-11(5-9-20)14(22)19-6-2-1-3-7-19/h10-11H,1-9H2,(H2,17,18,21,24)
• InChIKey: VRGFYNQMGZOUFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0235783
• LogD (pH = 7.4): -1.0396084
• Log P: -1.0233687
• 摩尔折射率: 87.0297 cm^3
• 极化性: 32.72327 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.44
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 2