N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 555222
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(ncnn1CC)C(NC(=O)c1ccc(CN2CCCCC2)cc1)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1ccc(cc1)CN1CCCCC1)C
• InChI: InChI=1S/C19H27N5O/c1-3-24-18(20-14-21-24)15(2)22-19(25)17-9-7-16(8-10-17)13-23-11-5-4-6-12-23/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,22,25)
• InChIKey: SPFSLKSFTPLQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.853898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86966574
• LogD (pH = 7.4): 0.7476479
• Log P: 2.3038774
• 摩尔折射率: 111.9774 cm^3
• 极化性: 37.805435 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: 2.29
• LOG S: -3.65
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6