1-{3-[3-(benzyloxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 758057
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C2CN(C(=O)COC)CCC2)CC(C1)OCc1ccccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C19H26N2O4/c1-24-14-18(22)20-9-5-8-16(10-20)19(23)21-11-17(12-21)25-13-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3
• InChIKey: KHGJORXVALZBGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(benzyloxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{3-[3-(benzyloxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 3-{[3-(benzyloxy)-1-azetidinyl]carbonyl}-1-(methoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67810947
• LogD (pH = 7.4): 0.67810965
• Log P: 0.67810965
• 摩尔折射率: 93.9135 cm^3
• 极化性: 36.62879 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.18
• LOG S: -2.73
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6