4-[4-(piperidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]-1-(1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 636952
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1n(cc(n1)CN1CCCCC1)C1CCN(C(=O)c2c[nH]nc2)CC1
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCC(CC1)n1nnc(c1)CN1CCCCC1
• InChI: InChI=1S/C17H25N7O/c25-17(14-10-18-19-11-14)23-8-4-16(5-9-23)24-13-15(20-21-24)12-22-6-2-1-3-7-22/h10-11,13,16H,1-9,12H2,(H,18,19)
• InChIKey: AQCLJJTWEOOQGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(piperidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]-1-(1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[4-(piperidin-1-ylmethyl)-1,2,3-triazol-1-yl]-1-(1H-pyrazole-4-carbonyl)piperidine
• 别名: 4-[4-(piperidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]-1-(1H-pyrazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 9.973745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3466561
• LogD (pH = 7.4): 0.11119592
• Log P: 0.30552372
• 摩尔折射率: 107.5611 cm^3
• 极化性: 35.85438 Å^3
• 极化表面积: 82.94 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: 1
• Log P: -0.29
• LOG S: -2.77
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4