3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 315218
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C18H28N2O4/c1-13(2)15-6-5-14(16(22)19-15)17(23)20-9-4-7-18(11-20,12-21)8-10-24-3/h5-6,13,21H,4,7-12H2,1-3H3,(H,19,22)
• InChIKey: IVSQKHOHMBLRAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-6-isopropyl-1H-pyridin-2-one
• 别名: 3-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]carbonyl}-6-isopropyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.6936865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2976643
• LogD (pH = 7.4): 0.29747203
• Log P: 0.29766765
• 摩尔折射率: 94.6172 cm^3
• 极化性: 35.694286 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.81
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 6