5-{2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 492275
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)Cc1cnc([nH]c1=O)C)O)C
• InChI: InChI=1S/C17H27N3O3/c1-11(2)8-15(21)13-4-6-20(7-5-13)16(22)9-14-10-18-12(3)19-17(14)23/h10-11,13,15,21H,4-9H2,1-3H3,(H,18,19,23)
• InChIKey: FNCZLGGLPBNMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.235146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10044572
• LogD (pH = 7.4): 0.09496928
• Log P: 0.100548476
• 摩尔折射率: 88.2235 cm^3
• 极化性: 34.12784 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5