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

• ChemBase编号: 391823
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O5/c1-20(9-13-4-5-15-16(8-13)28-12-27-15)6-3-7-23(11-20)18(25)14-10-22(2)19(26)21-17(14)24/h4-5,8,10H,3,6-7,9,11-12H2,1-2H3,(H,21,24,26)
• InChIKey: UJAFIGBBOARBRJ-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]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.976132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3908397
• LogD (pH = 7.4): 1.37974
• Log P: 1.3909836
• 摩尔折射率: 100.0305 cm^3
• 极化性: 38.72907 Å^3
• 极化表面积: 88.18 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: 1.29
• LOG S: -4.62
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 3