2-ethyl-5-{2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 561646
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C19H30N4O3/c1-3-17-20-13(2)16(19(26)21-17)11-18(25)22-9-6-14(7-10-22)23-8-4-5-15(24)12-23/h14-15,24H,3-12H2,1-2H3,(H,20,21,26)
• InChIKey: JICHEJOTLYHWQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-5-{2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-ethyl-5-[2-(3-hydroxy-1,4'-bipiperidin-1'-yl)-2-oxoethyl]-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.484195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9164267
• LogD (pH = 7.4): -2.4091866
• Log P: -1.2117324
• 摩尔折射率: 100.9894 cm^3
• 极化性: 38.60847 Å^3
• 极化表面积: 85.24 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: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.34
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4