5-{1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidin-4-yl}-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 326588
• 分子式: C24H33ClN4O5
• 平均质量: 492.99562
• 单一同位素质量: 492.21394786
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)COc2c(cc(cc2)Cl)C)CC1)C)CCN1CCOCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1
• InChI: InChI=1S/C24H33ClN4O5/c1-17-15-19(25)3-4-20(17)34-16-21(30)28-7-5-18(6-8-28)24(2)22(31)29(23(32)26-24)10-9-27-11-13-33-14-12-27/h3-4,15,18H,5-14,16H2,1-2H3,(H,26,32)
• InChIKey: JQQUNILTEWEKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidin-4-yl}-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidin-4-yl}-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(4-chloro-2-methylphenoxy)acetyl]-4-piperidinyl}-5-methyl-3-[2-(4-morpholinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.367732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8703434
• LogD (pH = 7.4): 1.5457212
• Log P: 1.5669926
• 摩尔折射率: 127.8434 cm^3
• 极化性: 49.687103 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.77
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7