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

• ChemBase编号: 567302
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1c(noc1CN1CCC(N2CCCCC2)(C(=O)N)CC1)c1ncccc1
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1onc(n1)c1ccccn1)N1CCCCC1
• InChI: InChI=1S/C19H26N6O2/c20-18(26)19(25-10-4-1-5-11-25)7-12-24(13-8-19)14-16-22-17(23-27-16)15-6-2-3-9-21-15/h2-3,6,9H,1,4-5,7-8,10-14H2,(H2,20,26)
• InChIKey: QVKMABPQTWQRBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 4-(piperidin-1-yl)-1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide
• 别名: 1'-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.774157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2430174
• LogD (pH = 7.4): -0.21387419
• Log P: 0.99559045
• 摩尔折射率: 112.9657 cm^3
• 极化性: 39.739838 Å^3
• 极化表面积: 101.38 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: 1
• Log P: 0.3
• LOG S: -0.9
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5