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

• ChemBase编号: 561524
• 分子式: C16H18F2N4O
• 平均质量: 320.3371264
• 单一同位素质量: 320.14486766
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H18F2N4O/c1-10-7-15(21-20-10)16(23)22-6-2-3-12(9-22)19-11-4-5-13(17)14(18)8-11/h4-5,7-8,12,19H,2-3,6,9H2,1H3,(H,20,21)
• InChIKey: IOVHXCPUVCQXLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.898365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1736462
• LogD (pH = 7.4): 2.186005
• Log P: 2.1863012
• 摩尔折射率: 85.3217 cm^3
• 极化性: 30.394686 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: 2.63
• LOG S: -5.48
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3