3-cyclopentyl-5-[(4-fluorophenyl)methyl]-5-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 523570
• 分子式: C29H33FN4O2
• 平均质量: 488.5963232
• 单一同位素质量: 488.25875454
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c[nH]c3c2cccc3)CC1)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1CCCC1)C1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H33FN4O2/c30-23-11-9-20(10-12-23)17-29(27(35)34(28(36)32-29)24-5-1-2-6-24)22-13-15-33(16-14-22)19-21-18-31-26-8-4-3-7-25(21)26/h3-4,7-12,18,22,24,31H,1-2,5-6,13-17,19H2,(H,32,36)
• InChIKey: PIDMGFKVKQHMEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.071874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.619985
• LogD (pH = 7.4): 3.1459143
• Log P: 4.789053
• 摩尔折射率: 137.6182 cm^3
• 极化性: 54.14991 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.75
• LOG S: -6.03
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6