N-(1-cycloheptylpiperidin-3-yl)-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetamide

• ChemBase编号: 632179
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1c(n[nH]c1CC(=O)NC1CN(C2CCCCCC2)CCC1)c1cnccc1
• Canonical SMILES: O=C(Cc1[nH]nc(n1)c1cccnc1)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H30N6O/c28-20(13-19-24-21(26-25-19)16-7-5-11-22-14-16)23-17-8-6-12-27(15-17)18-9-3-1-2-4-10-18/h5,7,11,14,17-18H,1-4,6,8-10,12-13,15H2,(H,23,28)(H,24,25,26)
• InChIKey: DKLFRIHCSRCTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]acetamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]acetamide

理论计算性质

JChem

• 摩尔折射率: 120.5229 cm^3
• 极化性: 42.692596 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 6.4739733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18173018
• LogD (pH = 7.4): 0.70729584
• Log P: 0.75719696

Provided by Chembridge

• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.36