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

• ChemBase编号: 441354
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1)O)C
• InChI: InChI=1S/C15H23N3O4/c1-9(2)7-12(19)10-3-5-18(6-4-10)14(21)11-8-13(20)17-15(22)16-11/h8-10,12,19H,3-7H2,1-2H3,(H2,16,17,20,22)
• InChIKey: RQEJMJMZAFMGTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813906
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.13811839
• LogD (pH = 7.4): -0.15414904
• Log P: -0.13790946
• 摩尔折射率: 81.5249 cm^3
• 极化性: 30.986496 Å^3
• 极化表面积: 98.74 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: 3
• Log P: -0.02
• LOG S: -2.75
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 4