1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 321843
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)Cc2cnccc2)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H22N2O3/c1-23-17-6-4-15(5-7-17)11-18-14-21(9-10-24-18)19(22)12-16-3-2-8-20-13-16/h2-8,13,18H,9-12,14H2,1H3
• InChIKey: OOJSNCCHTSTNKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-2-(pyridin-3-yl)ethanone
• 别名: 2-(4-methoxybenzyl)-4-(3-pyridinylacetyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6494269
• LogD (pH = 7.4): 1.729314
• Log P: 1.7304609
• 摩尔折射率: 91.3998 cm^3
• 极化性: 35.59957 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.57
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4