1-(2-methoxy-5-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 707772
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: n1c(cc[nH]1)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1cc[nH]n1)C
• InChI: InChI=1S/C21H32N4O3/c1-24(14-18-8-9-22-23-18)13-17-6-7-20(27-2)21(12-17)28-16-19(26)15-25-10-4-3-5-11-25/h6-9,12,19,26H,3-5,10-11,13-16H2,1-2H3,(H,22,23)
• InChIKey: UWYMTAGWVMDGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-5-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(2-methoxy-5-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 13.830316
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.376081
• LogD (pH = 7.4): 0.52938026
• Log P: 1.9481047
• 摩尔折射率: 111.4285 cm^3
• 极化性: 43.120544 Å^3

Provided by Chembridge

• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.28