N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 409936
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(noc1CN(C(=O)C1CN(c2ncccc2)CCC1)C)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H23N5O2/c1-25(15-19-23-20(24-28-19)16-8-3-2-4-9-16)21(27)17-10-7-13-26(14-17)18-11-5-6-12-22-18/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3
• InChIKey: IKLFNIYHGHPUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-pyridinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6069634
• LogD (pH = 7.4): 3.4752262
• Log P: 3.5194168
• 摩尔折射率: 118.4535 cm^3
• 极化性: 40.761772 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: 2.6
• LOG S: -4.17
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5