4-(3-methylpiperidin-1-yl)-3-[2-(1H-1,2,4-triazol-5-yl)benzamido]benzamide

• ChemBase编号: 368494
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: C(=O)(Nc1c(N2CC(CCC2)C)ccc(C(=O)N)c1)c1c(c2ncn[nH]2)cccc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)c1ccccc1c1[nH]ncn1)C(=O)N
• InChI: InChI=1S/C22H24N6O2/c1-14-5-4-10-28(12-14)19-9-8-15(20(23)29)11-18(19)26-22(30)17-7-3-2-6-16(17)21-24-13-25-27-21/h2-3,6-9,11,13-14H,4-5,10,12H2,1H3,(H2,23,29)(H,26,30)(H,24,25,27)
• InChIKey: ZPIBQRSGYMWULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylpiperidin-1-yl)-3-[2-(1H-1,2,4-triazol-5-yl)benzamido]benzamide
• IUPAC传统名: 4-(3-methylpiperidin-1-yl)-3-[2-(2H-1,2,4-triazol-3-yl)benzamido]benzamide
• 别名: 4-(3-methylpiperidin-1-yl)-3-{[2-(1H-1,2,4-triazol-5-yl)benzoyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 8.113596
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.878984
• LogD (pH = 7.4): 2.8068385
• Log P: 2.8815882
• 摩尔折射率: 129.6752 cm^3
• 极化性: 43.428394 Å^3
• 极化表面积: 117.0 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: 3
• Log P: 2.68
• LOG S: -4.44
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 5