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

• ChemBase编号: 479156
• 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)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)CCc1c(C)noc1C
• InChI: InChI=1S/C19H25N3O3/c1-14-18(15(2)25-21-14)8-9-19(23)22-11-5-7-17(12-22)24-13-16-6-3-4-10-20-16/h3-4,6,10,17H,5,7-9,11-13H2,1-2H3
• InChIKey: WWJSMSRAZZWKPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3901174
• LogD (pH = 7.4): 1.3982066
• Log P: 1.3983108
• 摩尔折射率: 94.9536 cm^3
• 极化性: 36.290615 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -1.6
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6