1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 499817
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H23N3O5/c1-20(10-14-3-4-15-16(9-14)28-13-27-15)6-2-7-23(12-20)18(25)11-22-8-5-17(24)21-19(22)26/h3-5,8-9H,2,6-7,10-13H2,1H3,(H,21,24,26)
• InChIKey: KRFMCFHZBZMKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2816995
• LogD (pH = 7.4): 1.2797964
• Log P: 1.2817239
• 摩尔折射率: 100.0408 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.34
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 4