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

• ChemBase编号: 320200
• 分子式: C26H30FN3O4
• 平均质量: 467.5325032
• 单一同位素质量: 467.22203468
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(cc2)C)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H30FN3O4/c1-18-3-7-20(8-4-18)23(31)29-13-11-21(12-14-29)26(17-19-5-9-22(27)10-6-19)24(32)30(15-16-34-2)25(33)28-26/h3-10,21H,11-17H2,1-2H3,(H,28,33)
• InChIKey: WFLALTLSNLCKOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.252125
• LogD (pH = 7.4): 3.25194
• Log P: 3.2521276
• 摩尔折射率: 126.5323 cm^3
• 极化性: 47.97155 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -5.11
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6