4-{1-[(2,2-dimethyloxan-4-yl)methyl]azetidin-3-yl}pyridine

• ChemBase编号: 608745
• 分子式: C16H24N2O
• 平均质量: 260.37456
• 单一同位素质量: 260.1888634
• SMILES: N1(CC(C1)c1ccncc1)CC1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H24N2O/c1-16(2)9-13(5-8-19-16)10-18-11-15(12-18)14-3-6-17-7-4-14/h3-4,6-7,13,15H,5,8-12H2,1-2H3
• InChIKey: QSMQDZZVWFHQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,2-dimethyloxan-4-yl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[(2,2-dimethyloxan-4-yl)methyl]azetidin-3-yl}pyridine
• 别名: 4-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.602749
• LogD (pH = 7.4): 0.088689
• Log P: 1.5929979
• 摩尔折射率: 77.5895 cm^3
• 极化性: 30.374449 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -0.31
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3