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

• ChemBase编号: 337361
• 分子式: C24H24F2N4O3
• 平均质量: 454.4691664
• 单一同位素质量: 454.18164709
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2cc(cc(c2)F)F)CC1)C)Cc1ccncc1
• Canonical SMILES: Fc1cc(/C=C/C(=O)N2CCC(CC2)C2(C)NC(=O)N(C2=O)Cc2ccncc2)cc(c1)F
• InChI: InChI=1S/C24H24F2N4O3/c1-24(22(32)30(23(33)28-24)15-16-4-8-27-9-5-16)18-6-10-29(11-7-18)21(31)3-2-17-12-19(25)14-20(26)13-17/h2-5,8-9,12-14,18H,6-7,10-11,15H2,1H3,(H,28,33)/b3-2+
• InChIKey: ZSUFNUUQQLSDPX-NSCUHMNNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.143434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1746764
• LogD (pH = 7.4): 2.2824209
• Log P: 2.2841156
• 摩尔折射率: 118.2464 cm^3
• 极化性: 44.381115 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -6.54
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5