N-(3,4-difluorophenyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 486781
• 分子式: C16H20F2N4
• 平均质量: 306.3536064
• 单一同位素质量: 306.1656031
• SMILES: c1(cn(nc1)C)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N4/c1-21-9-12(8-19-21)10-22-6-2-3-14(11-22)20-13-4-5-15(17)16(18)7-13/h4-5,7-9,14,20H,2-3,6,10-11H2,1H3
• InChIKey: QRFWNADJHSUEBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07783618
• LogD (pH = 7.4): 1.6837388
• Log P: 2.36797
• 摩尔折射率: 95.4309 cm^3
• 极化性: 30.825758 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.79
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4