{2-[(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]ethyl}dimethylamine

• ChemBase编号: 375080
• 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)c1cc(F)ccc1)CN1CCC(CC1)OCCN(C)C
• Canonical SMILES: CN(CCOC1CCN(CC1)Cc1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C19H27FN4O/c1-23(2)10-11-25-18-6-8-24(9-7-18)14-16-13-21-22-19(16)15-4-3-5-17(20)12-15/h3-5,12-13,18H,6-11,14H2,1-2H3,(H,21,22)
• InChIKey: LHYZZSMGLZENOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]ethyl}dimethylamine
• IUPAC传统名: {2-[(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]ethyl}dimethylamine
• 别名: 2-[(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]-N,N-dimethylethanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.82

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.416927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7210026
• LogD (pH = 7.4): -0.34368512
• Log P: 2.3744347
• 摩尔折射率: 99.7633 cm^3
• 极化性: 39.164936 Å^3
• 极化表面积: 44.39 Å^2