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

• ChemBase编号: 337826
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: n1c(noc1C)CN1CCN(C(=O)C2CN(C(=O)COC)CCC2)CC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C17H27N5O4/c1-13-18-15(19-26-13)11-20-6-8-21(9-7-20)17(24)14-4-3-5-22(10-14)16(23)12-25-2/h14H,3-12H2,1-2H3
• InChIKey: HFCOQZJPOKBYJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8257044
• LogD (pH = 7.4): -0.80225337
• Log P: -0.80194604
• 摩尔折射率: 95.7864 cm^3
• 极化性: 36.273365 Å^3
• 极化表面积: 92.01 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: 7
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.78
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 5