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

• ChemBase编号: 395251
• 分子式: C27H31FN4O3
• 平均质量: 478.5584432
• 单一同位素质量: 478.23801909
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H31FN4O3/c1-35-15-14-32-25(33)27(30-26(32)34,17-19-6-8-22(28)9-7-19)21-10-12-31(13-11-21)18-23-16-20-4-2-3-5-24(20)29-23/h2-9,16,21,29H,10-15,17-18H2,1H3,(H,30,34)
• InChIKey: JLAMGOOLSYOMLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9741125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6153806
• LogD (pH = 7.4): 2.380957
• Log P: 3.4008737
• 摩尔折射率: 132.126 cm^3
• 极化性: 51.88874 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.49
• LOG S: -4.41
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 7