2-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 575507
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1c(noc1C)CC1CCN(C(=O)C2CN(CC(=O)N)CCC2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C17H27N5O3/c1-12-19-16(20-25-12)9-13-4-7-22(8-5-13)17(24)14-3-2-6-21(10-14)11-15(18)23/h13-14H,2-11H2,1H3,(H2,18,23)
• InChIKey: QCMCJAMPGKHKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-[3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.174011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2652853
• LogD (pH = 7.4): -0.6180117
• Log P: -0.2551979
• 摩尔折射率: 93.7909 cm^3
• 极化性: 35.463882 Å^3
• 极化表面积: 105.56 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: 1
• Log P: -0.46
• LOG S: -2.67
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5