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

• ChemBase编号: 346056
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: n1(ncc(c1)CN1CCC(CC1)OCCN(C)C)c1ccc(cc1)F
• Canonical SMILES: CN(CCOC1CCN(CC1)Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H27FN4O/c1-22(2)11-12-25-19-7-9-23(10-8-19)14-16-13-21-24(15-16)18-5-3-17(20)4-6-18/h3-6,13,15,19H,7-12,14H2,1-2H3
• InChIKey: GHZOXPCPJJPMNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.561795
• LogD (pH = 7.4): -0.13997938
• Log P: 2.1229937
• 摩尔折射率: 99.6734 cm^3
• 极化性: 38.481213 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.75
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7