2-{1-[4-(3-methylphenoxy)benzoyl]azetidin-3-yl}pyridine

• ChemBase编号: 593500
• 分子式: C22H20N2O2
• 平均质量: 344.4064
• 单一同位素质量: 344.15247789
• SMILES: N1(C(=O)c2ccc(Oc3cc(ccc3)C)cc2)CC(C1)c1ncccc1
• Canonical SMILES: Cc1cccc(c1)Oc1ccc(cc1)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C22H20N2O2/c1-16-5-4-6-20(13-16)26-19-10-8-17(9-11-19)22(25)24-14-18(15-24)21-7-2-3-12-23-21/h2-13,18H,14-15H2,1H3
• InChIKey: UIJPFTJDXQZMRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(3-methylphenoxy)benzoyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-{1-[4-(3-methylphenoxy)benzoyl]azetidin-3-yl}pyridine
• 别名: 2-{1-[4-(3-methylphenoxy)benzoyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8580508
• LogD (pH = 7.4): 3.890592
• Log P: 3.8910244
• 摩尔折射率: 100.9326 cm^3
• 极化性: 38.747257 Å^3
• 极化表面积: 42.43 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: 3.17
• LOG S: -3.12
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4