2-methoxy-1-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 576617
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(onc1CC1CCN(CC1)C)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C17H28N4O3/c1-20-7-3-13(4-8-20)11-15-18-17(24-19-15)14-5-9-21(10-6-14)16(22)12-23-2/h13-14H,3-12H2,1-2H3
• InChIKey: YYOFZILTURVTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)ethanone
• 别名: 1-(methoxyacetyl)-4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidine

理论计算性质

JChem

• Acid pKa: 19.836786
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5318527
• LogD (pH = 7.4): -0.82241374
• Log P: 0.63702595
• 摩尔折射率: 92.4915 cm^3
• 极化性: 34.99477 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.06
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5