N-(1-methyl-1H-1,2,3-triazol-4-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 375732
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(nnn(c1)C)NC(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Nc1nnn(c1)C
• InChI: InChI=1S/C15H20N6O2/c1-20-10-14(18-19-20)17-15(22)21-7-3-5-13(9-21)23-11-12-4-2-6-16-8-12/h2,4,6,8,10,13H,3,5,7,9,11H2,1H3,(H,17,22)
• InChIKey: JKTFNXJISFGONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-1,2,3-triazol-4-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(1-methyl-1,2,3-triazol-4-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(1-methyl-1H-1,2,3-triazol-4-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.868132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.831444
• LogD (pH = 7.4): 0.89062846
• Log P: 0.89159423
• 摩尔折射率: 97.6754 cm^3
• 极化性: 31.959244 Å^3
• 极化表面积: 85.17 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: -1.03
• LOG S: -0.64
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4