5-methyl-5-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 346008
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(SC)cc2)CC1)C)Cc1ccncc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccncc1
• InChI: InChI=1S/C23H26N4O3S/c1-23(21(29)27(22(30)25-23)15-16-7-11-24-12-8-16)18-9-13-26(14-10-18)20(28)17-3-5-19(31-2)6-4-17/h3-8,11-12,18H,9-10,13-15H2,1-2H3,(H,25,30)
• InChIKey: KHHNFCCMYZHHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-methyl-5-{1-[4-(methylthio)benzoyl]-4-piperidinyl}-3-(4-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.138141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0122328
• LogD (pH = 7.4): 2.1199758
• Log P: 2.1216712
• 摩尔折射率: 120.8268 cm^3
• 极化性: 46.128784 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.8
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4