N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(2-methoxyethyl)-1-methylpiperidin-4-amine

• ChemBase编号: 657095
• 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)CN(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C1CCN(CC1)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C19H27FN4O/c1-23-9-7-18(8-10-23)24(11-12-25-2)14-16-13-21-22-19(16)15-3-5-17(20)6-4-15/h3-6,13,18H,7-12,14H2,1-2H3,(H,21,22)
• InChIKey: AMUKOPBDKQIZEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(2-methoxyethyl)-1-methylpiperidin-4-amine
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(2-methoxyethyl)-1-methylpiperidin-4-amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(2-methoxyethyl)-1-methylpiperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.501272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5057247
• LogD (pH = 7.4): 0.045059826
• Log P: 2.3744347
• 摩尔折射率: 99.7633 cm^3
• 极化性: 39.161736 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 2.06
• LOG S: -2.47
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7