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

• ChemBase编号: 788154
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C)O)C
• InChI: InChI=1S/C17H27N3O4/c1-11(2)9-14(21)12-5-7-20(8-6-12)16(23)13-10-15(22)19(4)17(24)18(13)3/h10-12,14,21H,5-9H2,1-4H3
• InChIKey: OMXBODGKLHKSQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3094423
• LogD (pH = 7.4): 0.30944264
• Log P: 0.30944267
• 摩尔折射率: 91.3183 cm^3
• 极化性: 34.64632 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 1.09
• LOG S: -2.59
• 极化表面积: 84.54 Å^2
• 可自由旋转的化学键: 4