5-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 761610
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(C(=O)N2CCC(C(CC(C)C)O)CC2)c(=O)[nH]cnc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cnc[nH]c1=O)CC(C)C
• InChI: InChI=1S/C15H23N3O3/c1-10(2)7-13(19)11-3-5-18(6-4-11)15(21)12-8-16-9-17-14(12)20/h8-11,13,19H,3-7H2,1-2H3,(H,16,17,20)
• InChIKey: CUDMDFVSRLPSBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(1-hydroxy-3-methylbutyl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.153501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.119124584
• LogD (pH = 7.4): 0.112493984
• Log P: 0.119215466
• 摩尔折射率: 79.1838 cm^3
• 极化性: 30.458698 Å^3
• 极化表面积: 82.0 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: 2
• Log P: -0.69
• LOG S: -2.06
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4