5-(1-{[4-(dimethylamino)phenyl]methyl}piperidin-4-yl)-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 414300
• 分子式: C25H35N5O2S
• 平均质量: 469.6427
• 单一同位素质量: 469.25114639
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(N(C)C)cc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C25H35N5O2S/c1-5-25(23(31)30(24(32)27-25)15-12-22-18(2)26-17-33-22)20-10-13-29(14-11-20)16-19-6-8-21(9-7-19)28(3)4/h6-9,17,20H,5,10-16H2,1-4H3,(H,27,32)
• InChIKey: JGCASRHUAXBKDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[4-(dimethylamino)phenyl]methyl}piperidin-4-yl)-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[4-(dimethylamino)phenyl]methyl}piperidin-4-yl)-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[4-(dimethylamino)benzyl]-4-piperidinyl}-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.463757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11380382
• LogD (pH = 7.4): 1.8188009
• Log P: 3.1963608
• 摩尔折射率: 133.2977 cm^3
• 极化性: 50.70785 Å^3
• 极化表面积: 68.78 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: 3.25
• LOG S: -5.59
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6