N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 494434
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(=O)(N1CCC(n2cnnc2)CC1)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C18H23N5O2/c1-14(2)11-25-17-6-4-3-5-16(17)21-18(24)22-9-7-15(8-10-22)23-12-19-20-13-23/h3-6,12-13,15H,1,7-11H2,2H3,(H,21,24)
• InChIKey: JZSCPUQBHOXIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
• 别名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.869632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0960776
• LogD (pH = 7.4): 1.0963222
• Log P: 1.0963395
• 摩尔折射率: 98.8877 cm^3
• 极化性: 36.3213 Å^3
• 极化表面积: 72.28 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: 1.57
• LOG S: -3.03
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5