1-{2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 378385
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)Cn1c(C)cc(nc1=O)C)O)C
• InChI: InChI=1S/C18H29N3O3/c1-12(2)9-16(22)15-5-7-20(8-6-15)17(23)11-21-14(4)10-13(3)19-18(21)24/h10,12,15-16,22H,5-9,11H2,1-4H3
• InChIKey: DVMPHVYMBHXGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]-2-oxoethyl}-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 14.916881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6031557
• LogD (pH = 7.4): 0.6031558
• Log P: 0.6031558
• 摩尔折射率: 94.606 cm^3
• 极化性: 35.96405 Å^3
• 极化表面积: 73.21 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: 1
• Log P: 0.99
• LOG S: -2.49
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5