5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 765129
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O4/c1-19(8-13-3-4-15-16(7-13)26-12-25-15)5-2-6-22(10-19)18(24)14-9-20-11-21-17(14)23/h3-4,7,9,11H,2,5-6,8,10,12H2,1H3,(H,20,21,23)
• InChIKey: TXPBGMGDANNHCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.153495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.464725
• LogD (pH = 7.4): 1.4580942
• Log P: 1.4648159
• 摩尔折射率: 94.0237 cm^3
• 极化性: 36.37397 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.4
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 3