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

• ChemBase编号: 345382
• 分子式: C24H30F2N4O4
• 平均质量: 476.5162064
• 单一同位素质量: 476.2235119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2cc(c(cc2)F)F)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1)/C=C/c1ccc(c(c1)F)F
• InChI: InChI=1S/C24H30F2N4O4/c1-24(22(32)30(23(33)27-24)11-10-28-12-14-34-15-13-28)18-6-8-29(9-7-18)21(31)5-3-17-2-4-19(25)20(26)16-17/h2-5,16,18H,6-15H2,1H3,(H,27,33)/b5-3+
• InChIKey: HMZMFAACPSUNGT-HWKANZROSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4702015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88080907
• LogD (pH = 7.4): 1.5561974
• Log P: 1.5774589
• 摩尔折射率: 122.8843 cm^3
• 极化性: 46.42388 Å^3
• 极化表面积: 82.19 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: 1.23
• LOG S: -4.76
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6