3-{2-[3-(2-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 706466
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H23N3O4/c1-13-5-2-3-7-15(13)25-12-14-6-4-8-20(10-14)17(23)11-21-16(22)9-19-18(21)24/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,19,24)
• InChIKey: IIYDXDBOLFUXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(2-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-(2-{3-[(2-methylphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.018822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5596384
• LogD (pH = 7.4): 0.5596282
• Log P: 0.5596385
• 摩尔折射率: 91.3876 cm^3
• 极化性: 35.24769 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -3.65
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5