5-{1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 486273
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(CC(Cc2cc3c(OCO3)cc2)C)CC1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C27H33N3O4/c1-19(15-21-7-8-23-24(16-21)34-18-33-23)17-30-13-10-22(11-14-30)27(25(31)28-26(32)29-27)12-9-20-5-3-2-4-6-20/h2-8,16,19,22H,9-15,17-18H2,1H3,(H2,28,29,31,32)
• InChIKey: HRHTYKSOMJNTEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.259697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8631449
• LogD (pH = 7.4): 2.202368
• Log P: 3.9096227
• 摩尔折射率: 129.2009 cm^3
• 极化性: 50.578297 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.73
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8