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

• ChemBase编号: 823802
• 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)(C1CCN(C(=O)/C=C/c2c(F)cccc2)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C(=O)/C=C/c1ccccc1F
• InChI: InChI=1S/C27H29F2N3O4/c1-36-17-16-32-25(34)27(30-26(32)35,18-19-6-9-22(28)10-7-19)21-12-14-31(15-13-21)24(33)11-8-20-4-2-3-5-23(20)29/h2-11,21H,12-18H2,1H3,(H,30,35)/b11-8+
• InChIKey: PPIXUQDOHOOLPL-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.676555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.386662
• LogD (pH = 7.4): 3.3864386
• Log P: 3.3866656
• 摩尔折射率: 131.4532 cm^3
• 极化性: 49.634922 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: -5.63
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7