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

• ChemBase编号: 480082
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CCc1c(C)noc1C
• InChI: InChI=1S/C18H23N3O2/c1-13-17(14(2)23-20-13)3-4-18(22)21-11-7-16(8-12-21)15-5-9-19-10-6-15/h5-6,9-10,16H,3-4,7-8,11-12H2,1-2H3
• InChIKey: XCMZGBYMTCQYLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3297704
• LogD (pH = 7.4): 1.4432493
• Log P: 1.444966
• 摩尔折射率: 89.3941 cm^3
• 极化性: 33.745106 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.71
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4