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

• ChemBase编号: 793947
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(=O)n(CC(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)cccn1
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cn1cccnc1=O
• InChI: InChI=1S/C20H23N3O4/c1-20(11-15-4-5-16-17(10-15)27-14-26-16)6-2-8-23(13-20)18(24)12-22-9-3-7-21-19(22)25/h3-5,7,9-10H,2,6,8,11-14H2,1H3
• InChIKey: JKOLDQWBZKKIPJ-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-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.232222
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4906082
• LogD (pH = 7.4): 1.4906083
• Log P: 1.4906083
• 摩尔折射率: 99.1503 cm^3
• 极化性: 38.20834 Å^3
• 极化表面积: 71.44 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: 0
• Log P: 2.31
• LOG S: -4.4
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4