1-[1-(2,3,5,6-tetramethylbenzoyl)azetidin-3-yl]piperidine

• ChemBase编号: 665252
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(C(=O)c2c(c(cc(c2C)C)C)C)CC(C1)N1CCCCC1
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C19H28N2O/c1-13-10-14(2)16(4)18(15(13)3)19(22)21-11-17(12-21)20-8-6-5-7-9-20/h10,17H,5-9,11-12H2,1-4H3
• InChIKey: CFWDKHVHOQMSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3,5,6-tetramethylbenzoyl)azetidin-3-yl]piperidine
• IUPAC传统名: 1-[1-(2,3,5,6-tetramethylbenzoyl)azetidin-3-yl]piperidine
• 别名: 1-[1-(2,3,5,6-tetramethylbenzoyl)azetidin-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9399287
• LogD (pH = 7.4): 3.6331701
• Log P: 4.0821767
• 摩尔折射率: 92.9569 cm^3
• 极化性: 35.0272 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.85
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2