3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 360176
• 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)CCc2ccccc2)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C27H31N3O5/c1-2-27(21-12-14-29(15-13-21)24(31)11-9-19-6-4-3-5-7-19)25(32)30(26(33)28-27)17-20-8-10-22-23(16-20)35-18-34-22/h3-8,10,16,21H,2,9,11-15,17-18H2,1H3,(H,28,33)
• InChIKey: WJMVIEGPNWOVDU-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-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.168837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2816155
• LogD (pH = 7.4): 3.2815433
• Log P: 3.2816164
• 摩尔折射率: 129.1681 cm^3
• 极化性: 50.353996 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -5.08
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6