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

• ChemBase编号: 362606
• 分子式: C24H30FN3O4
• 平均质量: 443.5111032
• 单一同位素质量: 443.22203468
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCC(=O)C)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: CC(=O)CCC(=O)N1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)CC1CC1
• InChI: InChI=1S/C24H30FN3O4/c1-16(29)2-9-21(30)27-12-10-19(11-13-27)24(14-17-5-7-20(25)8-6-17)22(31)28(23(32)26-24)15-18-3-4-18/h5-8,18-19H,2-4,9-15H2,1H3,(H,26,32)
• InChIKey: ZAJHTEMNCZKMNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.786053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8665705
• LogD (pH = 7.4): 1.8663963
• Log P: 1.8665729
• 摩尔折射率: 116.1635 cm^3
• 极化性: 44.7241 Å^3

Provided by Chembridge

• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.27