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

• ChemBase编号: 522401
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1(c(nnc1)CCNC(=O)C1CCN(CC1)C(C)C)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C15H27N5O/c1-4-19-11-17-18-14(19)5-8-16-15(21)13-6-9-20(10-7-13)12(2)3/h11-13H,4-10H2,1-3H3,(H,16,21)
• InChIKey: ADTMJZJKHRYFRF-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]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-isopropylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.7514105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.384914
• LogD (pH = 7.4): -2.0683022
• Log P: -0.010388816
• 摩尔折射率: 85.7116 cm^3
• 极化性: 32.133244 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.51
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6