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

• ChemBase编号: 324279
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(SC)cccc2)CC1)Cc1ncccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)Cc1ccccn1
• InChI: InChI=1S/C27H34N4O3S/c1-19(2)11-14-27(25(33)31(26(34)29-27)18-21-8-6-7-15-28-21)20-12-16-30(17-13-20)24(32)22-9-4-5-10-23(22)35-3/h4-10,15,19-20H,11-14,16-18H2,1-3H3,(H,29,34)
• InChIKey: MKNIWVQIYWYDOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.178966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8847365
• LogD (pH = 7.4): 3.901531
• Log P: 3.9018219
• 摩尔折射率: 138.5792 cm^3
• 极化性: 53.488827 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -6.95
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6