2-[2-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 640389
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1n(cc(c1)CCN(Cc1c(OCC(=O)N2CCCCC2)cccc1)C)C
• Canonical SMILES: CN(Cc1ccccc1OCC(=O)N1CCCCC1)CCc1cnn(c1)C
• InChI: InChI=1S/C21H30N4O2/c1-23(13-10-18-14-22-24(2)15-18)16-19-8-4-5-9-20(19)27-17-21(26)25-11-6-3-7-12-25/h4-5,8-9,14-15H,3,6-7,10-13,16-17H2,1-2H3
• InChIKey: AJNVZVKQWAIBFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[2-({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethanone
• 别名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]ethanamine

理论计算性质

JChem

• Acid pKa: 16.586203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6894911
• LogD (pH = 7.4): 1.0655763
• Log P: 2.1667247
• 摩尔折射率: 119.1771 cm^3
• 极化性: 41.348286 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.89
• LOG S: -3.52
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8