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

• ChemBase编号: 362696
• 分子式: C27H36FN3O3
• 平均质量: 469.5914432
• 单一同位素质量: 469.27407025
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2(C)CCCCC2)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CC1)C1CCN(CC1)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C27H36FN3O3/c1-26(13-3-2-4-14-26)23(32)30-15-11-21(12-16-30)27(17-19-7-9-22(28)10-8-19)24(33)31(25(34)29-27)18-20-5-6-20/h7-10,20-21H,2-6,11-18H2,1H3,(H,29,34)
• InChIKey: FPBKNHNWLSGQNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3815947
• LogD (pH = 7.4): 4.381494
• Log P: 4.381601
• 摩尔折射率: 127.4223 cm^3
• 极化性: 49.395386 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: 3.71
• LOG S: -5.49
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6