N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(pyridine-4-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 543086
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(noc1C(C)C)CN(C(=O)C1CCN(C(=O)c2ccncc2)CC1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C19H25N5O3/c1-13(2)17-21-16(22-27-17)12-23(3)18(25)15-6-10-24(11-7-15)19(26)14-4-8-20-9-5-14/h4-5,8-9,13,15H,6-7,10-12H2,1-3H3
• InChIKey: IVWHLJXEEPGDGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(pyridine-4-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(pyridine-4-carbonyl)piperidine-4-carboxamide
• 别名: 1-isonicotinoyl-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1329435
• LogD (pH = 7.4): 1.1357996
• Log P: 1.1358362
• 摩尔折射率: 101.1519 cm^3
• 极化性: 37.686176 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.6
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5