N-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-2-[(1-methylpiperidin-4-yl)oxy]aniline

• ChemBase编号: 551935
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: c1(nn(cc1Cl)C)CNc1c(OC2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccccc1NCc1nn(cc1Cl)C
• InChI: InChI=1S/C17H23ClN4O/c1-21-9-7-13(8-10-21)23-17-6-4-3-5-15(17)19-11-16-14(18)12-22(2)20-16/h3-6,12-13,19H,7-11H2,1-2H3
• InChIKey: FNLDGXMFYMNMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-2-[(1-methylpiperidin-4-yl)oxy]aniline
• IUPAC传统名: N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[(1-methylpiperidin-4-yl)oxy]aniline
• 别名: N-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-2-[(1-methyl-4-piperidinyl)oxy]aniline

理论计算性质

JChem

• Acid pKa: 17.42354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8033361
• LogD (pH = 7.4): 0.93087053
• Log P: 2.1530085
• 摩尔折射率: 105.9647 cm^3
• 极化性: 35.89829 Å^3
• 极化表面积: 42.32 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: 1
• Log P: 2.29
• LOG S: -2.59
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 5