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

• ChemBase编号: 367183
• 分子式: C26H31N3O5S
• 平均质量: 497.60644
• 单一同位素质量: 497.19844211
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1)CC(C)C)Cc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)Cc1cccs1)C1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C26H31N3O5S/c1-17(2)14-26(24(31)29(25(32)27-26)15-20-4-3-11-35-20)19-7-9-28(10-8-19)23(30)13-18-5-6-21-22(12-18)34-16-33-21/h3-6,11-12,17,19H,7-10,13-16H2,1-2H3,(H,27,32)
• InChIKey: XQWXRJGMJPRQLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.321084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4815161
• LogD (pH = 7.4): 3.4814653
• Log P: 3.4815168
• 摩尔折射率: 130.6066 cm^3
• 极化性: 50.8874 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: 4.8
• LOG S: -5.21
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6