1-methyl-4-[4-(4-methylphenoxy)piperidine-1-carbonyl]imidazolidin-2-one

• ChemBase编号: 501422
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C17H23N3O3/c1-12-3-5-13(6-4-12)23-14-7-9-20(10-8-14)16(21)15-11-19(2)17(22)18-15/h3-6,14-15H,7-11H2,1-2H3,(H,18,22)
• InChIKey: KBFFSFXYKNXRFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.315794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6316511
• LogD (pH = 7.4): 0.6316506
• Log P: 0.6316511
• 摩尔折射率: 86.3346 cm^3
• 极化性: 33.303207 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3