N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 413832
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1c([nH]nc1CNC(=O)c1ccc(cc1)C1CNCCC1)N
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H20N6O/c16-15-19-13(20-21-15)9-18-14(22)11-5-3-10(4-6-11)12-2-1-7-17-8-12/h3-6,12,17H,1-2,7-9H2,(H,18,22)(H3,16,19,20,21)
• InChIKey: MNRWXEGWUCJXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 8.35748
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.4491112
• LogD (pH = 7.4): -1.4959675
• Log P: -0.6267573
• 摩尔折射率: 86.5356 cm^3
• 极化性: 31.594612 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.12
• LOG S: -2.8
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 4