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

• ChemBase编号: 839477
• 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)c2ccncc2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C19H20N2O2/c1-23-17-4-2-16(3-5-17)19(8-9-19)18(22)21-12-15(13-21)14-6-10-20-11-7-14/h2-7,10-11,15H,8-9,12-13H2,1H3
• InChIKey: AFISHXBGTWARLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl}pyridine
• 别名: 4-(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): 1.8985674
• LogD (pH = 7.4): 2.0111952
• Log P: 2.012897
• 摩尔折射率: 87.9686 cm^3
• 极化性: 34.176537 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