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

• ChemBase编号: 374075
• 分子式: C26H27F2N3O3
• 平均质量: 467.5076864
• 单一同位素质量: 467.20204818
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(F)ccc2)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CC1)C1CCN(CC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C26H27F2N3O3/c27-21-8-6-17(7-9-21)15-26(24(33)31(25(34)29-26)16-18-4-5-18)20-10-12-30(13-11-20)23(32)19-2-1-3-22(28)14-19/h1-3,6-9,14,18,20H,4-5,10-13,15-16H2,(H,29,34)
• InChIKey: QWBTUQRZQUDTGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.460563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.708956
• LogD (pH = 7.4): 3.7085876
• Log P: 3.708961
• 摩尔折射率: 122.606 cm^3
• 极化性: 46.327705 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: 3.2
• LOG S: -6.24
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6