5-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 331653
• 分子式: C27H38FN3O4
• 平均质量: 487.6067232
• 单一同位素质量: 487.28463493
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)CCC2CCCCC2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C27H38FN3O4/c1-35-17-16-31-25(33)27(29-26(31)34,19-21-8-5-9-23(28)18-21)22-12-14-30(15-13-22)24(32)11-10-20-6-3-2-4-7-20/h5,8-9,18,20,22H,2-4,6-7,10-17,19H2,1H3,(H,29,34)
• InChIKey: BJMWDJKHMWCMMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(3-cyclohexylpropanoyl)-4-piperidinyl]-5-(3-fluorobenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.800643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6312015
• LogD (pH = 7.4): 3.6310334
• Log P: 3.6312041
• 摩尔折射率: 131.1989 cm^3
• 极化性: 50.833233 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: 2.49
• LOG S: -5.85
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8