5-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 447151
• 分子式: C26H27ClFN5O2
• 平均质量: 495.9762832
• 单一同位素质量: 495.18373103
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2n(c3ncc(cc3)Cl)ccc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C26H27ClFN5O2/c1-26(24(34)33(25(35)30-26)16-18-4-7-21(28)8-5-18)19-10-13-31(14-11-19)17-22-3-2-12-32(22)23-9-6-20(27)15-29-23/h2-9,12,15,19H,10-11,13-14,16-17H2,1H3,(H,30,35)
• InChIKey: MDPCFHOXKXVXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
• 别名: 5-(1-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-3-(4-fluorobenzyl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.995694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6649978
• LogD (pH = 7.4): 3.437804
• Log P: 4.3595824
• 摩尔折射率: 142.7034 cm^3
• 极化性: 50.634434 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -6.72
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6