5-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 664168
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C21H25N3O4/c1-14-22-11-16(20(26)23-14)9-19(25)24-7-3-6-21(2,12-24)10-15-4-5-17-18(8-15)28-13-27-17/h4-5,8,11H,3,6-7,9-10,12-13H2,1-2H3,(H,22,23,26)
• InChIKey: MGQXFBSNXMYTPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.446032
• LogD (pH = 7.4): 1.4405695
• Log P: 1.4461489
• 摩尔折射率: 103.0634 cm^3
• 极化性: 40.0437 Å^3
• 极化表面积: 80.23 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: 1
• Log P: 2.69
• LOG S: -5.18
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4