4-{[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-yl]methyl}morpholine

• ChemBase编号: 391442
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(C(=O)N2CC(CN3CCOCC3)CCC2)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C21H28N4O4/c1-16-4-5-18(12-22-16)28-15-19-11-20(23-29-19)21(26)25-6-2-3-17(14-25)13-24-7-9-27-10-8-24/h4-5,11-12,17H,2-3,6-10,13-15H2,1H3
• InChIKey: GCFYEWYUHUKQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-yl]methyl}morpholine
• 别名: 4-({1-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-3-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2695588
• LogD (pH = 7.4): 0.47757617
• Log P: 0.7325978
• 摩尔折射率: 108.6325 cm^3
• 极化性: 41.352844 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.22
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6