5-[1-(2-ethylbutyl)piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 374667
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CC(CC)CC)C)Cc1cscc1
• Canonical SMILES: CCC(CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1)CC
• InChI: InChI=1S/C20H31N3O2S/c1-4-15(5-2)12-22-9-6-17(7-10-22)20(3)18(24)23(19(25)21-20)13-16-8-11-26-14-16/h8,11,14-15,17H,4-7,9-10,12-13H2,1-3H3,(H,21,25)
• InChIKey: VKUCSLABYHRAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-ethylbutyl)piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-ethylbutyl)piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2-ethylbutyl)-4-piperidinyl]-5-methyl-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.813988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08861339
• LogD (pH = 7.4): 1.0365819
• Log P: 3.4407542
• 摩尔折射率: 105.3351 cm^3
• 极化性: 40.933357 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.57
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5