4-[(6-ethoxypyridin-3-yl)methyl]-2-(pyridin-3-yl)morpholine

• ChemBase编号: 588264
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(CC(c2cnccc2)OCC1)Cc1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C17H21N3O2/c1-2-21-17-6-5-14(10-19-17)12-20-8-9-22-16(13-20)15-4-3-7-18-11-15/h3-7,10-11,16H,2,8-9,12-13H2,1H3
• InChIKey: GRBDWTRVUMLEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-ethoxypyridin-3-yl)methyl]-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-[(6-ethoxypyridin-3-yl)methyl]-2-(pyridin-3-yl)morpholine
• 别名: 4-[(6-ethoxypyridin-3-yl)methyl]-2-pyridin-3-ylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0871928
• LogD (pH = 7.4): 1.8140417
• Log P: 1.8386316
• 摩尔折射率: 85.1695 cm^3
• 极化性: 33.175484 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -0.2
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5