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

• ChemBase编号: 321694
• 分子式: C24H26FN3O4
• 平均质量: 439.4793432
• 单一同位素质量: 439.19073455
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2occc2)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CC1)C1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C24H26FN3O4/c25-19-7-5-16(6-8-19)14-24(22(30)28(23(31)26-24)15-17-3-4-17)18-9-11-27(12-10-18)21(29)20-2-1-13-32-20/h1-2,5-8,13,17-18H,3-4,9-12,14-15H2,(H,26,31)
• InChIKey: MONMXMWXUDEGRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.493537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6265013
• LogD (pH = 7.4): 2.6261597
• Log P: 2.6265056
• 摩尔折射率: 114.7805 cm^3
• 极化性: 43.550888 Å^3
• 极化表面积: 82.86 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.29
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6