3-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 710396
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(ncn(n1)C)NC(=O)c1cc(CN2C(c3noc(c3)C)CCCC2)ccc1
• Canonical SMILES: Cn1cnc(n1)NC(=O)c1cccc(c1)CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C20H24N6O2/c1-14-10-17(24-28-14)18-8-3-4-9-26(18)12-15-6-5-7-16(11-15)19(27)22-20-21-13-25(2)23-20/h5-7,10-11,13,18H,3-4,8-9,12H2,1-2H3,(H,22,23,27)
• InChIKey: GGRIUAHTLUNGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-(1-methyl-1,2,4-triazol-3-yl)-3-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}benzamide
• 别名: 3-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.905608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6847614
• LogD (pH = 7.4): 2.7883956
• Log P: 2.8590279
• 摩尔折射率: 120.7271 cm^3
• 极化性: 39.83041 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.8
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5