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

• ChemBase编号: 679893
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(CC(=O)N2CC(OCc3cnccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H23N3O3/c1-13-17(14(2)24-20-13)9-18(22)21-8-4-6-16(11-21)23-12-15-5-3-7-19-10-15/h3,5,7,10,16H,4,6,8-9,11-12H2,1-2H3
• InChIKey: GMODSIJLWYBYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-[({1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-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): 0.81207436
• LogD (pH = 7.4): 0.8714443
• Log P: 0.8722702
• 摩尔折射率: 90.8748 cm^3
• 极化性: 34.452595 Å^3
• 极化表面积: 68.46 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: 0.89
• LOG S: -1.06
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5