5-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 390536
• 分子式: C27H37FN4O3
• 平均质量: 484.6060832
• 单一同位素质量: 484.28496928
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2c(F)cccc2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)/C=C/c1ccccc1F
• InChI: InChI=1S/C27H37FN4O3/c1-3-15-27(25(34)32(26(35)29-27)19-14-22-8-6-16-30(22)2)21-12-17-31(18-13-21)24(33)11-10-20-7-4-5-9-23(20)28/h4-5,7,9-11,21-22H,3,6,8,12-19H2,1-2H3,(H,29,35)/b11-10+
• InChIKey: KIHGJCMJORNRQZ-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[(2E)-3-(2-fluorophenyl)-2-propenoyl]-4-piperidinyl}-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.574343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.046856746
• LogD (pH = 7.4): 1.5539742
• Log P: 3.1458728
• 摩尔折射率: 134.795 cm^3
• 极化性: 51.473717 Å^3
• 极化表面积: 72.96 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: 3.22
• LOG S: -5.72
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6