5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 690080
• 分子式: C25H27ClFN3O2
• 平均质量: 455.9521832
• 单一同位素质量: 455.17758302
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C/C(=C/c2ccccc2)/Cl)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H27ClFN3O2/c1-25(23(31)30(24(32)28-25)16-19-7-9-22(27)10-8-19)20-11-13-29(14-12-20)17-21(26)15-18-5-3-2-4-6-18/h2-10,15,20H,11-14,16-17H2,1H3,(H,28,32)/b21-15-
• InChIKey: SGQSWENLONFVHQ-QNGOZBTKSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-piperidinyl}-3-(4-fluorobenzyl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.443481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5942311
• LogD (pH = 7.4): 4.111201
• Log P: 4.3439116
• 摩尔折射率: 125.1469 cm^3
• 极化性: 47.67127 Å^3
• 极化表面积: 52.65 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: 4.69
• LOG S: -6.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6