5-chloro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide

• ChemBase编号: 469653
• 分子式: C19H26ClN5O2
• 平均质量: 391.89504
• 单一同位素质量: 391.17750278
• SMILES: c1(nc([nH]n1)Cl)C(=O)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1n[nH]c(n1)Cl)C
• InChI: InChI=1S/C19H26ClN5O2/c1-24(18(26)17-21-19(20)23-22-17)12-15-4-3-10-25(13-15)11-9-14-5-7-16(27-2)8-6-14/h5-8,15H,3-4,9-13H2,1-2H3,(H,21,22,23)
• InChIKey: XRDMLRAIVBRFPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide
• IUPAC传统名: 5-chloro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide
• 别名: 5-chloro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-1,2,4-triazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.745822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33135903
• LogD (pH = 7.4): 0.76513654
• Log P: 0.7386086
• 摩尔折射率: 108.4792 cm^3
• 极化性: 40.51115 Å^3
• 极化表面积: 74.35 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: 1
• Log P: 2.62
• LOG S: -4.29
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7