4-{1-[(4-methoxynaphthalen-1-yl)methyl]azetidin-3-yl}pyridine

• ChemBase编号: 489422
• 分子式: C20H20N2O
• 平均质量: 304.3856
• 单一同位素质量: 304.15756327
• SMILES: N1(CC(C1)c1ccncc1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C20H20N2O/c1-23-20-7-6-16(18-4-2-3-5-19(18)20)12-22-13-17(14-22)15-8-10-21-11-9-15/h2-11,17H,12-14H2,1H3
• InChIKey: XEGWPBDLCKJMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-methoxynaphthalen-1-yl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[(4-methoxynaphthalen-1-yl)methyl]azetidin-3-yl}pyridine
• 别名: 4-{1-[(4-methoxy-1-naphthyl)methyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.071100086
• LogD (pH = 7.4): 1.8636568
• Log P: 3.030338
• 摩尔折射率: 92.765 cm^3
• 极化性: 37.221703 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: 2.92
• LOG S: -1.61
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4