N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide

• ChemBase编号: 784979
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nc(n(n1)C)CC)NC(=O)c1ccc(CN2CC(CCC2)C)cc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)c1ccc(cc1)CN1CCCC(C1)C
• InChI: InChI=1S/C19H27N5O/c1-4-17-20-19(22-23(17)3)21-18(25)16-9-7-15(8-10-16)13-24-11-5-6-14(2)12-24/h7-10,14H,4-6,11-13H2,1-3H3,(H,21,22,25)
• InChIKey: PRVKPNWTBZXQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• IUPAC传统名: N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.997701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18217416
• LogD (pH = 7.4): 1.6796852
• Log P: 3.3599164
• 摩尔折射率: 113.8389 cm^3
• 极化性: 37.915264 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.63
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5