N-(1H-indazol-6-yl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 361815
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: C(=O)(N1CCN(CC2CN(CCC2)C)CC1)Nc1cc2[nH]ncc2cc1
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)C(=O)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C19H28N6O/c1-23-6-2-3-15(13-23)14-24-7-9-25(10-8-24)19(26)21-17-5-4-16-12-20-22-18(16)11-17/h4-5,11-12,15H,2-3,6-10,13-14H2,1H3,(H,20,22)(H,21,26)
• InChIKey: FSUKMEFPROGLJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indazol-6-yl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(1H-indazol-6-yl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• 别名: N-1H-indazol-6-yl-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.826625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.278075
• LogD (pH = 7.4): -1.068471
• Log P: 1.0239078
• 摩尔折射率: 105.6266 cm^3
• 极化性: 40.6688 Å^3
• 极化表面积: 67.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.85
• 极化表面积: 67.5 Å^2
• 可自由旋转的化学键: 3