N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 758288
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c2cc(C(=O)NCCN3C(CO)CCCC3)ccc2)cnnc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H23N5O2/c23-11-16-5-1-2-8-21(16)9-7-18-17(24)14-4-3-6-15(10-14)22-12-19-20-13-22/h3-4,6,10,12-13,16,23H,1-2,5,7-9,11H2,(H,18,24)
• InChIKey: XVFKEONUPIKRQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.859021
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.459967
• LogD (pH = 7.4): -0.68847126
• Log P: 0.088950716
• 摩尔折射率: 104.3213 cm^3
• 极化性: 35.519127 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.06
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6