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

• ChemBase编号: 645959
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)C2CN(C(=O)CC)CCC2)CC(C1)OCc1ccccc1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-2-18(22)20-10-6-9-16(11-20)19(23)21-12-17(13-21)24-14-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3
• InChIKey: LZOXRKKVVUCBII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(benzyloxy)azetidine-1-carbonyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{3-[3-(benzyloxy)azetidine-1-carbonyl]piperidin-1-yl}propan-1-one
• 别名: 3-{[3-(benzyloxy)-1-azetidinyl]carbonyl}-1-propionylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5527668
• LogD (pH = 7.4): 1.552767
• Log P: 1.552767
• 摩尔折射率: 92.087 cm^3
• 极化性: 35.919674 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.21
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5