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

• ChemBase编号: 583947
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(noc1CN(C(=O)c1ccc(N2CCCCC2)cc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCCCC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-25(15-19-23-20(24-28-19)18-7-3-4-12-22-18)21(27)16-8-10-17(11-9-16)26-13-5-2-6-14-26/h3-4,7-12H,2,5-6,13-15H2,1H3
• InChIKey: WJPIZBMWEJEEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(piperidin-1-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: N-methyl-4-(piperidin-1-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: N-methyl-4-(1-piperidinyl)-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4264228
• LogD (pH = 7.4): 3.440924
• Log P: 3.441112
• 摩尔折射率: 118.9383 cm^3
• 极化性: 40.55753 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.85
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5