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

• ChemBase编号: 363329
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: N1(CC(C1)c1cnccc1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H22N2O/c1-13-14(2)18(21-3)7-6-16(13)10-20-11-17(12-20)15-5-4-8-19-9-15/h4-9,17H,10-12H2,1-3H3
• InChIKey: ZKGYTAUVLLZCNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]azetidin-3-yl}pyridine
• 别名: 3-[1-(4-methoxy-2,3-dimethylbenzyl)azetidin-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3593903
• LogD (pH = 7.4): 2.142441
• Log P: 3.067704
• 摩尔折射率: 86.3972 cm^3
• 极化性: 33.174934 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -1.18
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4