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

• ChemBase编号: 326679
• 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(Cc1ccc(OCC(CN2CCCCC2)O)cc1)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1ccc(cc1)OCC(CN1CCCCC1)O
• InChI: InChI=1S/C22H34N4O2/c1-18-20(15-25(3)23-18)14-24(2)13-19-7-9-22(10-8-19)28-17-21(27)16-26-11-5-4-6-12-26/h7-10,15,21,27H,4-6,11-14,16-17H2,1-3H3
• InChIKey: XALRFSKCLBLDEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[4-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(4-{[[(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: 14.079128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.133752
• LogD (pH = 7.4): 0.27253726
• Log P: 2.2793503
• 摩尔折射率: 125.295 cm^3
• 极化性: 44.125305 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: -2.65
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9