5-[1-(4-ethenylbenzoyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 397298
• 分子式: C27H30FN3O4
• 平均质量: 479.5432032
• 单一同位素质量: 479.22203468
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2ccc(C=C)cc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C27H30FN3O4/c1-3-19-7-9-21(10-8-19)24(32)30-13-11-22(12-14-30)27(18-20-5-4-6-23(28)17-20)25(33)31(15-16-35-2)26(34)29-27/h3-10,17,22H,1,11-16,18H2,2H3,(H,29,34)
• InChIKey: FMYSLVSZWJUMJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-ethenylbenzoyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(4-ethenylbenzoyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• 别名: 5-(3-fluorobenzyl)-3-(2-methoxyethyl)-5-[1-(4-vinylbenzoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.720914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4754055
• LogD (pH = 7.4): 3.4752033
• Log P: 3.4754083
• 摩尔折射率: 131.1774 cm^3
• 极化性: 49.70488 Å^3
• 极化表面积: 78.95 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: 1.85
• LOG S: -6.13
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7