{1-[3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]piperidin-2-yl}methanol

• ChemBase编号: 654496
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C19H27FN4O/c20-17-7-5-15(6-8-17)19-16(13-22-23-19)12-21-9-3-11-24-10-2-1-4-18(24)14-25/h5-8,13,18,21,25H,1-4,9-12,14H2,(H,22,23)
• InChIKey: KARZKHGEZFXXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]piperidin-2-yl}methanol
• 别名: {1-[3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]piperidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.408117
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2813098
• LogD (pH = 7.4): -0.76395714
• Log P: 2.3101916
• 摩尔折射率: 98.963 cm^3
• 极化性: 39.088375 Å^3
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.7
• LOG S: -3.03
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 8