N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 681405
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(nnc1)CCNC(=O)C1(Oc2ccc(cc2)C)CCNCC1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)C1(CCNCC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H27N5O2/c1-3-24-14-22-23-17(24)8-11-21-18(25)19(9-12-20-13-10-19)26-16-6-4-15(2)5-7-16/h4-7,14,20H,3,8-13H2,1-2H3,(H,21,25)
• InChIKey: WEXYHRDCXXHCGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.985652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.555489
• LogD (pH = 7.4): -1.5445662
• Log P: 0.63183266
• 摩尔折射率: 102.0174 cm^3
• 极化性: 38.64416 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.99
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7