N-[2-(1-methylpiperidin-3-yl)ethyl]-3-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 774006
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nc[nH]n1)c1cc(C(=O)NCCC2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cccc(c1)c1n[nH]cn1
• InChI: InChI=1S/C17H23N5O/c1-22-9-3-4-13(11-22)7-8-18-17(23)15-6-2-5-14(10-15)16-19-12-20-21-16/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3,(H,18,23)(H,19,20,21)
• InChIKey: ILHGHOYTGUSOSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.801125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5951595
• LogD (pH = 7.4): -0.14733614
• Log P: 1.2069705
• 摩尔折射率: 103.1758 cm^3
• 极化性: 34.88872 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.07
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5