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

• ChemBase编号: 419104
• 分子式: C26H33N3O4S
• 平均质量: 483.62292
• 单一同位素质量: 483.21917755
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(c2ccccc2)OC)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C26H33N3O4S/c1-3-14-26(24(31)29(25(32)27-26)17-13-21-10-7-18-34-21)20-11-15-28(16-12-20)23(30)22(33-2)19-8-5-4-6-9-19/h4-10,18,20,22H,3,11-17H2,1-2H3,(H,27,32)
• InChIKey: OSQKQCFAOARWJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.454153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.787893
• LogD (pH = 7.4): 3.7878556
• Log P: 3.7878935
• 摩尔折射率: 131.2459 cm^3
• 极化性: 50.91855 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.98
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6