3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 392807
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc(ccc2)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C27H31N3O5/c1-3-27(21-9-11-29(12-10-21)24(31)15-19-6-4-5-18(2)13-19)25(32)30(26(33)28-27)16-20-7-8-22-23(14-20)35-17-34-22/h4-8,13-14,21H,3,9-12,15-17H2,1-2H3,(H,28,33)
• InChIKey: WGDQELQXKAQRDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[(3-methylphenyl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 4.73
• LOG S: -5.31

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.1922455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3504682
• LogD (pH = 7.4): 3.3504
• Log P: 3.350469
• 摩尔折射率: 129.6083 cm^3
• 极化性: 50.277035 Å^3
• 极化表面积: 88.18 Å^2