N-(3,4-difluorophenyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine

• ChemBase编号: 557194
• 分子式: C19H26F2N4
• 平均质量: 348.4333464
• 单一同位素质量: 348.21255329
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)Nc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H26F2N4/c1-13(2)8-16-9-17(24-23-16)12-25-7-3-4-15(11-25)22-14-5-6-18(20)19(21)10-14/h5-6,9-10,13,15,22H,3-4,7-8,11-12H2,1-2H3,(H,23,24)
• InChIKey: PYMAMWUTSOSXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.354641
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1127317
• LogD (pH = 7.4): 3.580783
• Log P: 3.7794373
• 摩尔折射率: 98.516 cm^3
• 极化性: 36.32785 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.63
• LOG S: -4.82
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5