1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 322755
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(n(cnn1)C)CN1CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nncn1C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H24N6O2/c1-26-15-23-25-20(26)14-27-11-5-6-16(13-27)21(28)24-18-8-2-3-9-19(18)29-17-7-4-10-22-12-17/h2-4,7-10,12,15-16H,5-6,11,13-14H2,1H3,(H,24,28)
• InChIKey: IBFRIGDTDYUOLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33247405
• LogD (pH = 7.4): 0.970377
• Log P: 1.0784981
• 摩尔折射率: 112.5845 cm^3
• 极化性: 41.938427 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.78
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6