2-(pyridin-3-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholine

• ChemBase编号: 695872
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(c(cc(cc1OC)CN1CC(c2cnccc2)OCC1)OC)OC
• Canonical SMILES: COc1cc(CN2CCOC(C2)c2cccnc2)cc(c1OC)OC
• InChI: InChI=1S/C19H24N2O4/c1-22-16-9-14(10-17(23-2)19(16)24-3)12-21-7-8-25-18(13-21)15-5-4-6-20-11-15/h4-6,9-11,18H,7-8,12-13H2,1-3H3
• InChIKey: RMOIFJWEUJCFTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholine
• IUPAC传统名: 2-(pyridin-3-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholine
• 别名: 2-pyridin-3-yl-4-(3,4,5-trimethoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0720828
• LogD (pH = 7.4): 1.7673125
• Log P: 1.7896961
• 摩尔折射率: 95.1907 cm^3
• 极化性: 37.27073 Å^3
• 极化表面积: 53.05 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: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -0.36
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6