5-(1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidin-4-yl)-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 446301
• 分子式: C25H35N3O4S
• 平均质量: 473.6281
• 单一同位素质量: 473.23482762
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2ccc(SC)cc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C25H35N3O4S/c1-3-12-25(23(30)28(24(31)26-25)17-20-5-4-15-32-20)19-10-13-27(14-11-19)22(29)16-18-6-8-21(33-2)9-7-18/h6-9,19-20H,3-5,10-17H2,1-2H3,(H,26,31)
• InChIKey: YAXBMDLMSZNZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidin-4-yl)-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidin-4-yl)-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-(1-{[4-(methylthio)phenyl]acetyl}-4-piperidinyl)-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.511244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9807155
• LogD (pH = 7.4): 2.9806828
• Log P: 2.980716
• 摩尔折射率: 129.8022 cm^3
• 极化性: 50.508457 Å^3
• 极化表面积: 78.95 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: 3.8
• LOG S: -5.83
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5