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

• ChemBase编号: 715765
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(cn(nc1)CC)CN(Cc1c(OCC(=O)N2CCC(CC2)C)cccc1)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1ccccc1OCC(=O)N1CCC(CC1)C)C
• InChI: InChI=1S/C22H32N4O2/c1-4-26-15-19(13-23-26)14-24(3)16-20-7-5-6-8-21(20)28-17-22(27)25-11-9-18(2)10-12-25/h5-8,13,15,18H,4,9-12,14,16-17H2,1-3H3
• InChIKey: RMCNZISHUJIQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[2-({[(1-ethylpyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-{2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}methanamine

理论计算性质

JChem

• Acid pKa: 16.58602
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8047678
• LogD (pH = 7.4): 2.303318
• Log P: 2.5218904
• 摩尔折射率: 123.7193 cm^3
• 极化性: 43.26508 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: 2.68
• LOG S: -4.29
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8