2-ethoxy-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyridine

• ChemBase编号: 606682
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)c2c(nccc2)OCC)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C17H25N3O2/c1-3-22-16-15(8-6-9-18-16)17(21)19-11-14(12-19)20-10-5-4-7-13(20)2/h6,8-9,13-14H,3-5,7,10-12H2,1-2H3
• InChIKey: OIGHDMVKTWHFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyridine
• IUPAC传统名: 2-ethoxy-3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyridine
• 别名: 2-ethoxy-3-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10720581
• LogD (pH = 7.4): 1.5814701
• Log P: 2.0209877
• 摩尔折射率: 86.5793 cm^3
• 极化性: 33.273075 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.2
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4