5-benzyl-5-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 371309
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc(cc(c2)F)F)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C22H23F2N3O2/c23-18-10-16(11-19(24)12-18)14-27-8-6-17(7-9-27)22(20(28)25-21(29)26-22)13-15-4-2-1-3-5-15/h1-5,10-12,17H,6-9,13-14H2,(H2,25,26,28,29)
• InChIKey: ZVSBTJZPOOTMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-benzyl-5-[1-(3,5-difluorobenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• Log P: 2.89
• LOG S: -4.1
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 105.4382 cm^3
• 极化性: 40.180065 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.113262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3326948
• LogD (pH = 7.4): 2.978652
• Log P: 3.3481119