1-[(1-methylpiperidin-4-yl)methyl]-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazine

• ChemBase编号: 648552
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c2ncc(C(=O)N3CCN(CC4CCN(CC4)C)CC3)cc2)cnnc1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H27N7O/c1-23-6-4-16(5-7-23)13-24-8-10-25(11-9-24)19(27)17-2-3-18(20-12-17)26-14-21-22-15-26/h2-3,12,14-16H,4-11,13H2,1H3
• InChIKey: XWENAXJSUKOMDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methylpiperidin-4-yl)methyl]-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazine
• IUPAC传统名: 1-[(1-methylpiperidin-4-yl)methyl]-4-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazine
• 别名: 1-[(1-methylpiperidin-4-yl)methyl]-4-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}piperazine

理论计算性质

JChem

• Log P: -0.21473737
• 摩尔折射率: 117.5702 cm^3
• 极化性: 39.662853 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.4407005
• LogD (pH = 7.4): -2.3612838

Provided by Chembridge

• Log P: -0.84
• LOG S: -2.49
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0