N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 536917
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C20H29N5O3/c1-24(19(26)12-18-21-20(27)23-22-18)13-16-4-3-10-25(14-16)11-9-15-5-7-17(28-2)8-6-15/h5-8,16H,3-4,9-14H2,1-2H3,(H2,21,22,23,27)
• InChIKey: SAQFOBUEYZUHTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.383493
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8824153
• LogD (pH = 7.4): -0.3599673
• Log P: 0.48156
• 摩尔折射率: 107.1264 cm^3
• 极化性: 41.07858 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.62
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8