N-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 471064
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: c12c(oc(c1C)CC)c(cc(NC(=O)N1CCC(n3cnnc3)CC1)c2)Cl
• Canonical SMILES: CCc1oc2c(c1C)cc(cc2Cl)NC(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C19H22ClN5O2/c1-3-17-12(2)15-8-13(9-16(20)18(15)27-17)23-19(26)24-6-4-14(5-7-24)25-10-21-22-11-25/h8-11,14H,3-7H2,1-2H3,(H,23,26)
• InChIKey: FTTPWVOTTMDZNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
• 别名: N-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.849477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.277811
• LogD (pH = 7.4): 2.278068
• Log P: 2.2780728
• 摩尔折射率: 107.3406 cm^3
• 极化性: 40.171154 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.79
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3