2-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 828914
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: C1(C(=O)N2CC(C2)c2ncccc2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H20N2O2/c1-23-16-7-5-15(6-8-16)19(9-10-19)18(22)21-12-14(13-21)17-4-2-3-11-20-17/h2-8,11,14H,9-10,12-13H2,1H3
• InChIKey: IMJOBOYBYICHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl}pyridine
• 别名: 2-(1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3021102
• LogD (pH = 7.4): 2.3346522
• Log P: 2.3350844
• 摩尔折射率: 87.4385 cm^3
• 极化性: 34.177345 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: 1.66
• LOG S: -1.57
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4