N-(3,4-difluorophenyl)-1-(5-methyl-1H-indazole-3-carbonyl)piperidin-3-amine

• ChemBase编号: 473972
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H20F2N4O/c1-12-4-7-18-15(9-12)19(25-24-18)20(27)26-8-2-3-14(11-26)23-13-5-6-16(21)17(22)10-13/h4-7,9-10,14,23H,2-3,8,11H2,1H3,(H,24,25)
• InChIKey: DBGXNOOZSTUXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-(5-methyl-1H-indazole-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-(5-methyl-1H-indazole-3-carbonyl)piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[(5-methyl-1H-indazol-3-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 10.387832
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5063853
• LogD (pH = 7.4): 3.5184422
• Log P: 3.5190392
• 摩尔折射率: 101.5409 cm^3
• 极化性: 37.790684 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 4.25
• LOG S: -6.22
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3