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

• ChemBase编号: 381670
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(OCCO)ccc2)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H33N3O6/c1-2-27(21-8-10-29(11-9-21)16-19-4-3-5-22(14-19)34-13-12-31)25(32)30(26(33)28-27)17-20-6-7-23-24(15-20)36-18-35-23/h3-7,14-15,21,31H,2,8-13,16-18H2,1H3,(H,28,33)
• InChIKey: VCOGEVWWFVRPHO-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-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[3-(2-hydroxyethoxy)benzyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.129175
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.15819104
• LogD (pH = 7.4): 1.6041684
• Log P: 2.6525135
• 摩尔折射率: 132.9421 cm^3
• 极化性: 51.973927 Å^3
• 极化表面积: 100.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.79
• 极化表面积: 100.57 Å^2
• 可自由旋转的化学键: 8