3-[(4-fluorophenyl)methyl]-5-methyl-5-{1-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 499723
• 分子式: C26H28FN5O4
• 平均质量: 493.5300232
• 单一同位素质量: 493.21253262
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C26H28FN5O4/c1-26(23(34)32(25(36)29-26)16-17-5-7-20(27)8-6-17)19-9-12-30(13-10-19)22(33)18-3-2-4-21(15-18)31-14-11-28-24(31)35/h2-8,15,19H,9-14,16H2,1H3,(H,28,35)(H,29,36)
• InChIKey: KQHAYQKBWUFVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-methyl-5-{1-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-methyl-5-{1-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-methyl-5-{1-[3-(2-oxo-1-imidazolidinyl)benzoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.683101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6742076
• LogD (pH = 7.4): 1.6739868
• Log P: 1.6742105
• 摩尔折射率: 130.0245 cm^3
• 极化性: 49.01011 Å^3
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -6.91
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 5