N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 637754
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: C(=O)(N1CCC(n2cnnc2)CC1)Nc1cc(n2cccc2)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C20H24N6O2/c1-2-28-19-6-5-16(13-18(19)24-9-3-4-10-24)23-20(27)25-11-7-17(8-12-25)26-14-21-22-15-26/h3-6,9-10,13-15,17H,2,7-8,11-12H2,1H3,(H,23,27)
• InChIKey: GSEUXMULQBHJEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.822823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4397932
• LogD (pH = 7.4): 1.4400516
• Log P: 1.440055
• 摩尔折射率: 119.944 cm^3
• 极化性: 40.856003 Å^3
• 极化表面积: 77.21 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: 1.49
• LOG S: -3.25
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5