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

• ChemBase编号: 394000
• 分子式: C26H34FN3O3
• 平均质量: 455.5648632
• 单一同位素质量: 455.25842018
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC2CCCC2)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CC1)C1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C26H34FN3O3/c27-22-9-7-19(8-10-22)16-26(24(32)30(25(33)28-26)17-20-5-6-20)21-11-13-29(14-12-21)23(31)15-18-3-1-2-4-18/h7-10,18,20-21H,1-6,11-17H2,(H,28,33)
• InChIKey: XAEHYAUZUTXUMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.569617
• LogD (pH = 7.4): 3.5694818
• Log P: 3.5696197
• 摩尔折射率: 122.8954 cm^3
• 极化性: 47.560127 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.76
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7