N-(3-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}phenyl)butanamide

• ChemBase编号: 412852
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: n1c(onc1CC1CCN(C(=O)c2cc(NC(=O)CCC)ccc2)CC1)C1CC1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C22H28N4O3/c1-2-4-20(27)23-18-6-3-5-17(14-18)22(28)26-11-9-15(10-12-26)13-19-24-21(29-25-19)16-7-8-16/h3,5-6,14-16H,2,4,7-13H2,1H3,(H,23,27)
• InChIKey: WOXHRUVRWJKACP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.827418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2865584
• LogD (pH = 7.4): 3.2865586
• Log P: 3.2865586
• 摩尔折射率: 112.4724 cm^3
• 极化性: 41.414433 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.9
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7