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

• ChemBase编号: 355093
• 分子式: C25H31N3O4S
• 平均质量: 469.59634
• 单一同位素质量: 469.20352749
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC(Cc2cc3c(OCO3)cc2)C)CC1)C)Cc1cscc1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C25H31N3O4S/c1-17(11-18-3-4-21-22(12-18)32-16-31-21)13-27-8-5-20(6-9-27)25(2)23(29)28(24(30)26-25)14-19-7-10-33-15-19/h3-4,7,10,12,15,17,20H,5-6,8-9,11,13-14,16H2,1-2H3,(H,26,30)
• InChIKey: BJZMPVOOSXPYPO-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-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-piperidinyl}-5-methyl-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.590086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48005444
• LogD (pH = 7.4): 1.7908975
• Log P: 3.856409
• 摩尔折射率: 126.596 cm^3
• 极化性: 49.25114 Å^3
• 极化表面积: 71.11 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: 3.88
• LOG S: -5.17
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7