5-ethyl-2-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}pyridine

• ChemBase编号: 598776
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: N1(C(CC1)c1cc(OC)ccc1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC1c1cccc(c1)OC
• InChI: InChI=1S/C18H22N2O/c1-3-14-7-8-16(19-12-14)13-20-10-9-18(20)15-5-4-6-17(11-15)21-2/h4-8,11-12,18H,3,9-10,13H2,1-2H3
• InChIKey: XXCCRMJSLRNRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}pyridine
• IUPAC传统名: 5-ethyl-2-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}pyridine
• 别名: 5-ethyl-2-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0612545
• LogD (pH = 7.4): 3.178095
• Log P: 3.2514358
• 摩尔折射率: 85.2062 cm^3
• 极化性: 33.331173 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -0.95
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5