N-(3-acetylphenyl)-4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 585061
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)Nc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C17H22N6O2/c1-12(24)13-3-2-4-14(9-13)19-17(25)22-7-5-16(6-8-22)23-11-15(10-18)20-21-23/h2-4,9,11,16H,5-8,10,18H2,1H3,(H,19,25)
• InChIKey: GCZDEZVOYMUHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-acetylphenyl)-4-[4-(aminomethyl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• 别名: N-(3-acetylphenyl)-4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6174033
• LogD (pH = 7.4): -0.9518066
• Log P: -0.05348268
• 摩尔折射率: 106.5265 cm^3
• 极化性: 35.630608 Å^3
• 极化表面积: 106.14 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: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.1
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4