1-[5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 550092
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: c1(c(nn(c1)C)C)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C23H36N4O3/c1-18-20(15-26(3)24-18)14-25(2)13-19-8-9-22(29-4)23(12-19)30-17-21(28)16-27-10-6-5-7-11-27/h8-9,12,15,21,28H,5-7,10-11,13-14,16-17H2,1-4H3
• InChIKey: JLNUTBFPLYLVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(5-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-2-methoxyphenoxy)-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0206487
• LogD (pH = 7.4): 0.36540776
• Log P: 2.121679
• 摩尔折射率: 131.7582 cm^3
• 极化性: 46.64138 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.62
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9