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

• ChemBase编号: 826200
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(noc1C)CN(C(=O)C1CN(c2ncccc2)CCC1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C)C)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C16H21N5O2/c1-12-18-14(19-23-12)11-20(2)16(22)13-6-5-9-21(10-13)15-7-3-4-8-17-15/h3-4,7-8,13H,5-6,9-11H2,1-2H3
• InChIKey: KMTDSPBSYRPCBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7636238
• LogD (pH = 7.4): 1.6318866
• Log P: 1.6760774
• 摩尔折射率: 87.6668 cm^3
• 极化性: 32.28758 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.89
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4