2-{1-[(3,5-dimethylphenyl)methyl]azetidin-3-yl}pyridine

• ChemBase编号: 554623
• 分子式: C17H20N2
• 平均质量: 252.3541
• 单一同位素质量: 252.16264865
• SMILES: N1(CC(C1)c1ncccc1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(CN2CC(C2)c2ccccn2)cc(c1)C
• InChI: InChI=1S/C17H20N2/c1-13-7-14(2)9-15(8-13)10-19-11-16(12-19)17-5-3-4-6-18-17/h3-9,16H,10-12H2,1-2H3
• InChIKey: QVJFDNFBHSFAOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethylphenyl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-{1-[(3,5-dimethylphenyl)methyl]azetidin-3-yl}pyridine
• 别名: 2-[1-(3,5-dimethylbenzyl)-3-azetidinyl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.83007467
• LogD (pH = 7.4): 2.6031253
• Log P: 3.5475628
• 摩尔折射率: 79.4039 cm^3
• 极化性: 30.690075 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 2.7
• LOG S: -1.04
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3