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

• ChemBase编号: 565161
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(onc1CNC(=O)C1(Oc2c(nccc2)C)CCNCC1)C(C)C
• Canonical SMILES: O=C(C1(CCNCC1)Oc1cccnc1C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H25N5O3/c1-12(2)16-22-15(23-26-16)11-21-17(24)18(6-9-19-10-7-18)25-14-5-4-8-20-13(14)3/h4-5,8,12,19H,6-7,9-11H2,1-3H3,(H,21,24)
• InChIKey: SLLMJYCRAINOQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.024785
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8659701
• LogD (pH = 7.4): -1.4112173
• Log P: 0.78159136
• 摩尔折射率: 96.337 cm^3
• 极化性: 36.96308 Å^3
• 极化表面积: 102.17 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: 7
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.36
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6