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

• ChemBase编号: 655397
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O4/c1-13-21-10-15(18(24)22-13)19(25)23-7-3-6-20(2,11-23)9-14-4-5-16-17(8-14)27-12-26-16/h4-5,8,10H,3,6-7,9,11-12H2,1-2H3,(H,21,22,24)
• InChIKey: PMYYMVHEULEMKH-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]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.010821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5133932
• LogD (pH = 7.4): 1.504214
• Log P: 1.5135145
• 摩尔折射率: 98.5142 cm^3
• 极化性: 38.20834 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: 1.72
• LOG S: -5.49
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 3