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

• ChemBase编号: 447599
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)CCc2ccncc2)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C20H24N2O3/c1-24-18-5-2-17(3-6-18)14-19-15-22(12-13-25-19)20(23)7-4-16-8-10-21-11-9-16/h2-3,5-6,8-11,19H,4,7,12-15H2,1H3
• InChIKey: ZXUOADHRYMXLED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0584638
• LogD (pH = 7.4): 2.1732886
• Log P: 2.1750295
• 摩尔折射率: 96.0008 cm^3
• 极化性: 37.441517 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.94
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5