5-[1-(4-methoxybenzoyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 359546
• 分子式: C25H31N3O4S
• 平均质量: 469.59634
• 单一同位素质量: 469.20352749
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(cc2)OC)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C25H31N3O4S/c1-3-13-25(23(30)28(24(31)26-25)16-12-21-5-4-17-33-21)19-10-14-27(15-11-19)22(29)18-6-8-20(32-2)9-7-18/h4-9,17,19H,3,10-16H2,1-2H3,(H,26,31)
• InChIKey: TXXCVBFPAWFOTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-methoxybenzoyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(4-methoxybenzoyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(4-methoxybenzoyl)-4-piperidinyl]-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.316558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.722088
• LogD (pH = 7.4): 3.7220368
• Log P: 3.7220888
• 摩尔折射率: 127.5683 cm^3
• 极化性: 48.858932 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: 3.32
• LOG S: -6.44
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5