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

• ChemBase编号: 321864
• 分子式: C27H29F2N3O4
• 平均质量: 497.5336664
• 单一同位素质量: 497.21261286
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C27H29F2N3O4/c1-36-16-15-32-25(34)27(30-26(32)35,18-20-3-2-4-23(29)17-20)21-11-13-31(14-12-21)24(33)10-7-19-5-8-22(28)9-6-19/h2-10,17,21H,11-16,18H2,1H3,(H,30,35)/b10-7+
• InChIKey: MIDNKJLCXKHBFX-JXMROGBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.755462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3866625
• LogD (pH = 7.4): 3.3864763
• Log P: 3.3866656
• 摩尔折射率: 131.4532 cm^3
• 极化性: 49.632626 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: 2.37
• LOG S: -6.59
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7