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

• ChemBase编号: 399224
• 分子式: C27H30FN3O3
• 平均质量: 463.5438032
• 单一同位素质量: 463.22712006
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(cc2)C)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)CC1CC1
• InChI: InChI=1S/C27H30FN3O3/c1-18-2-8-21(9-3-18)24(32)30-14-12-22(13-15-30)27(16-19-6-10-23(28)11-7-19)25(33)31(26(34)29-27)17-20-4-5-20/h2-3,6-11,20,22H,4-5,12-17H2,1H3,(H,29,34)
• InChIKey: YYEKOUBUWIKILW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.805874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.079678
• LogD (pH = 7.4): 4.0795116
• Log P: 4.0796804
• 摩尔折射率: 127.4308 cm^3
• 极化性: 48.368656 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -6.43
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6