4-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-1-methylimidazolidin-2-one

• ChemBase编号: 569876
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C17H23N3O4/c1-19-11-13(18-17(19)22)16(21)20-9-7-12(8-10-20)24-15-6-4-3-5-14(15)23-2/h3-6,12-13H,7-11H2,1-2H3,(H,18,22)
• InChIKey: CYECLROAJWJSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-1-methylimidazolidin-2-one
• IUPAC传统名: 4-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-1-methylimidazolidin-2-one
• 别名: 4-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}-1-methyl-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.029331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.039441563
• LogD (pH = 7.4): -0.039442454
• Log P: -0.03944155
• 摩尔折射率: 87.7566 cm^3
• 极化性: 34.085423 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.61
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4