3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 576546
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCc1c(C)noc1C
• InChI: InChI=1S/C19H25N3O3/c1-14-18(15(2)25-21-14)5-6-19(23)22-10-7-17(8-11-22)24-13-16-4-3-9-20-12-16/h3-4,9,12,17H,5-8,10-11,13H2,1-2H3
• InChIKey: OLQAUYNGWMXOJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: 3-[({1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.66

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79923284
• LogD (pH = 7.4): 0.8586099
• Log P: 0.859436
• 摩尔折射率: 95.6966 cm^3
• 极化性: 36.289516 Å^3
• 极化表面积: 68.46 Å^2