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

• ChemBase编号: 522669
• 分子式: C25H27ClFN3O4
• 平均质量: 487.9509832
• 单一同位素质量: 487.16741226
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)c2ccc(cc2)F)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C25H27ClFN3O4/c1-34-15-14-30-23(32)25(28-24(30)33,16-18-4-2-3-5-21(18)26)19-10-12-29(13-11-19)22(31)17-6-8-20(27)9-7-17/h2-9,19H,10-16H2,1H3,(H,28,33)
• InChIKey: XNGXMYYDIYJSSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.3427508
• 摩尔折射率: 126.2959 cm^3
• 极化性: 48.129036 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
• Acid pKa: 10.5846195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3427472
• LogD (pH = 7.4): 3.3424704

Provided by Chembridge

• Log P: 1.91
• LOG S: -5.68
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1