5-{1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl}-5-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 349921
• 分子式: C25H27ClFN3O4
• 平均质量: 487.9509832
• 单一同位素质量: 487.16741226
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(C(=O)C(Oc2c(cc(cc2)Cl)C)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)C(=O)C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C25H27ClFN3O4/c1-15-13-19(26)7-8-21(15)34-16(2)22(31)30-11-9-18(10-12-30)25(23(32)28-24(33)29-25)14-17-5-3-4-6-20(17)27/h3-8,13,16,18H,9-12,14H2,1-2H3,(H2,28,29,32,33)
• InChIKey: QSJNHDQKKGJLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl}-5-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl}-5-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-{1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-piperidinyl}-5-(2-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.605829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9109313
• LogD (pH = 7.4): 3.9083006
• Log P: 3.9109652
• 摩尔折射率: 125.1824 cm^3
• 极化性: 48.242844 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 3.41
• LOG S: -5.63
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6