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

• ChemBase编号: 373547
• 分子式: C27H28FN3O5
• 平均质量: 493.5267232
• 单一同位素质量: 493.20129923
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CC1)C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H28FN3O5/c28-21-6-3-17(4-7-21)14-27(25(33)31(26(34)29-27)15-18-1-2-18)20-9-11-30(12-10-20)24(32)19-5-8-22-23(13-19)36-16-35-22/h3-8,13,18,20H,1-2,9-12,14-16H2,(H,29,34)
• InChIKey: QUJZQYQALDUTSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.523257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1894882
• LogD (pH = 7.4): 3.1891694
• Log P: 3.1894925
• 摩尔折射率: 128.1565 cm^3
• 极化性: 49.13916 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.36
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6