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

• ChemBase编号: 567899
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)c2cc(ncc2)NC)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C17H23N5O2/c1-11(2)15-20-16(24-21-15)13-5-4-8-22(10-13)17(23)12-6-7-19-14(9-12)18-3/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,18,19)
• InChIKey: YFXJZXHUTHBIDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1712105
• LogD (pH = 7.4): 2.260058
• Log P: 2.2613232
• 摩尔折射率: 93.805 cm^3
• 极化性: 33.911007 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 1.13
• LOG S: -2.57
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4