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

• ChemBase编号: 494341
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(c(nn(c1)C)C)CN(Cc1c(OCC(CN2CCCCC2)O)cccc1)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1ccccc1OCC(CN1CCCCC1)O
• InChI: InChI=1S/C22H34N4O2/c1-18-20(15-25(3)23-18)14-24(2)13-19-9-5-6-10-22(19)28-17-21(27)16-26-11-7-4-8-12-26/h5-6,9-10,15,21,27H,4,7-8,11-14,16-17H2,1-3H3
• InChIKey: SXCACJOFOVOVNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5554698
• LogD (pH = 7.4): 0.6349764
• Log P: 2.2793503
• 摩尔折射率: 125.295 cm^3
• 极化性: 44.12555 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.48
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9