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

• ChemBase编号: 521338
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H26N4O4/c1-18-14(10-15(23)19(2)17(18)25)16(24)20-8-5-12(6-9-20)21-7-3-4-13(22)11-21/h10,12-13,22H,3-9,11H2,1-2H3
• InChIKey: VLMNXNSEKUFWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-[(3-hydroxy-1,4'-bipiperidin-1'-yl)carbonyl]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 14.885962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.630754
• LogD (pH = 7.4): -3.1475184
• Log P: -1.3376342
• 摩尔折射率: 93.6382 cm^3
• 极化性: 35.46129 Å^3
• 极化表面积: 84.4 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: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.77
• 极化表面积: 87.78 Å^2
• 可自由旋转的化学键: 2