4-tert-butyl-6-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 782937
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCOC)cc(nc(=O)[nH]1)C(C)(C)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1cc(nc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C18H29N3O4/c1-17(2,3)14-10-13(19-16(24)20-14)15(23)21-8-5-6-18(11-21,12-22)7-9-25-4/h10,22H,5-9,11-12H2,1-4H3,(H,19,20,24)
• InChIKey: GVHSLAKOGWGGRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-6-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-tert-butyl-6-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-1H-pyrimidin-2-one
• 别名: 4-tert-butyl-6-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]carbonyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.558679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6404872
• LogD (pH = 7.4): 0.6151097
• Log P: 0.6408263
• 摩尔折射率: 96.2459 cm^3
• 极化性: 36.68199 Å^3
• 极化表面积: 91.23 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: 5
• 质子供体: 2
• Log P: -1.29
• LOG S: -1.97
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6