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

• ChemBase编号: 401316
• 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)OCc1ccccc1
• Canonical SMILES: CN1CC(NC1=O)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C17H23N3O3/c1-19-11-15(18-17(19)22)16(21)20-9-7-14(8-10-20)23-12-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,18,22)
• InChIKey: XAQRFSCQORPHNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.385744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15167771
• LogD (pH = 7.4): 0.15167733
• Log P: 0.15167771
• 摩尔折射率: 86.3973 cm^3
• 极化性: 33.389473 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.69
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4