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

• ChemBase编号: 683527
• 分子式: C21H28FN5O2
• 平均质量: 401.4777232
• 单一同位素质量: 401.22270338
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C21H28FN5O2/c22-17-6-4-5-16(13-17)14-18-24-19(29-25-18)15-26-11-7-21(8-12-26,20(23)28)27-9-2-1-3-10-27/h4-6,13H,1-3,7-12,14-15H2,(H2,23,28)
• InChIKey: NQGGSANUHNZCLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.35458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1454346
• LogD (pH = 7.4): 0.75545615
• Log P: 1.9519929
• 摩尔折射率: 109.6462 cm^3
• 极化性: 41.38671 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.72
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6