{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(1-methylpiperidin-4-yl)ethyl]amine

• ChemBase编号: 448797
• 分子式: C18H25FN4
• 平均质量: 316.4163032
• 单一同位素质量: 316.20632504
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(C1CCN(CC1)C)C
• Canonical SMILES: CC(C1CCN(CC1)C)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H25FN4/c1-13(14-7-9-23(2)10-8-14)20-11-16-12-21-22-18(16)15-3-5-17(19)6-4-15/h3-6,12-14,20H,7-11H2,1-2H3,(H,21,22)
• InChIKey: OBBHVMHEBNUNRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(1-methylpiperidin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(1-methylpiperidin-4-yl)ethyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(1-methylpiperidin-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.503531
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.6287494
• LogD (pH = 7.4): -1.5355653
• Log P: 2.915538
• 摩尔折射率: 92.6619 cm^3
• 极化性: 36.640106 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.56
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5