1-[3-(pyridin-3-yl)azetidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 492030
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC(C1)c1cnccc1
• Canonical SMILES: COc1cc(CC(=O)N2CC(C2)c2cccnc2)cc(c1OC)OC
• InChI: InChI=1S/C19H22N2O4/c1-23-16-7-13(8-17(24-2)19(16)25-3)9-18(22)21-11-15(12-21)14-5-4-6-20-10-14/h4-8,10,15H,9,11-12H2,1-3H3
• InChIKey: PGWSMTIKEKZNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-3-yl)azetidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(pyridin-3-yl)azetidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 3-{1-[(3,4,5-trimethoxyphenyl)acetyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9776571
• LogD (pH = 7.4): 1.0610757
• Log P: 1.0622797
• 摩尔折射率: 93.6217 cm^3
• 极化性: 36.273018 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.17
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6