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

• ChemBase编号: 435998
• 分子式: C24H25FN4O3
• 平均质量: 436.4787032
• 单一同位素质量: 436.1910689
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2cnccc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C24H25FN4O3/c1-24(22(31)29(23(32)27-24)16-18-4-7-20(25)8-5-18)19-10-13-28(14-11-19)21(30)9-6-17-3-2-12-26-15-17/h2-9,12,15,19H,10-11,13-14,16H2,1H3,(H,27,32)/b9-6+
• InChIKey: HKPCGQMNKUCZHF-RMKNXTFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.1414137
• 摩尔折射率: 118.03 cm^3
• 极化性: 44.65465 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.767507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0653176
• LogD (pH = 7.4): 2.14016

Provided by Chembridge

• Log P: 1.95
• LOG S: -6.18
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1