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

• ChemBase编号: 653978
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O5/c1-19(8-13-3-4-14-15(7-13)27-12-26-14)5-2-6-21(11-19)17(24)10-22-9-16(23)20-18(22)25/h3-4,7H,2,5-6,8-12H2,1H3,(H,20,23,25)
• InChIKey: HXBVNSGQEVUSQQ-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}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6867616
• LogD (pH = 7.4): 0.6842018
• Log P: 0.68679434
• 摩尔折射率: 95.1176 cm^3
• 极化性: 37.147118 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: 1.88
• LOG S: -4.02
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4