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

• ChemBase编号: 336655
• 分子式: C27H30F2N4O3
• 平均质量: 496.5489064
• 单一同位素质量: 496.22859728
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2cc(c(cc2)F)F)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)/C=C/c1ccc(c(c1)F)F
• InChI: InChI=1S/C27H30F2N4O3/c1-2-13-27(25(35)33(26(36)31-27)17-12-21-5-3-4-14-30-21)20-10-15-32(16-11-20)24(34)9-7-19-6-8-22(28)23(29)18-19/h3-9,14,18,20H,2,10-13,15-17H2,1H3,(H,31,36)/b9-7+
• InChIKey: XBLDWMHMJUMPOP-VQHVLOKHSA-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-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2E)-3-(3,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(2E)-3-(3,4-difluorophenyl)-2-propenoyl]-4-piperidinyl}-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.304663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5257602
• LogD (pH = 7.4): 3.569054
• Log P: 3.5696912
• 摩尔折射率: 131.5486 cm^3
• 极化性: 49.870537 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -7.68
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6