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

• ChemBase编号: 326607
• 分子式: C29H31FN4O2
• 平均质量: 486.5804432
• 单一同位素质量: 486.24310447
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(Cc2cc(c(cc2)C)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)Cc1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C29H31FN4O2/c1-20-5-6-23(16-21(20)2)18-33-14-11-24(12-15-33)29(25-4-3-13-31-17-25)27(35)34(28(36)32-29)19-22-7-9-26(30)10-8-22/h3-10,13,16-17,24H,11-12,14-15,18-19H2,1-2H3,(H,32,36)
• InChIKey: ASYMQCFZUPZDGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-3-[(4-fluorophenyl)methyl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-3-[(4-fluorophenyl)methyl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(3,4-dimethylbenzyl)-4-piperidinyl]-3-(4-fluorobenzyl)-5-(3-pyridinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.349427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6034783
• LogD (pH = 7.4): 3.338429
• Log P: 4.484895
• 摩尔折射率: 137.9016 cm^3
• 极化性: 52.688606 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -6.62
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6