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

• ChemBase编号: 585921
• 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(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H26N4O4/c1-18-14(11-15(23)19(2)17(18)25)16(24)21-7-3-12(4-8-21)20-9-5-13(22)6-10-20/h11-13,22H,3-10H2,1-2H3
• InChIKey: IWFDXQXMYOJDBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.044008
• LogD (pH = 7.4): -3.5011477
• Log P: -1.7950372
• 摩尔折射率: 93.859 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: -0.75
• LOG S: -2.42
• 极化表面积: 87.78 Å^2
• 可自由旋转的化学键: 2