1-(2-methoxy-5-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 332386
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CN(CC(=C)C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(CC(=C)C)C
• InChI: InChI=1S/C21H34N2O3/c1-17(2)13-22(3)14-18-8-9-20(25-4)21(12-18)26-16-19(24)15-23-10-6-5-7-11-23/h8-9,12,19,24H,1,5-7,10-11,13-16H2,2-4H3
• InChIKey: VCFHMKOGZUYBSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1015873
• LogD (pH = 7.4): 0.35116875
• Log P: 2.8125868
• 摩尔折射率: 107.0954 cm^3
• 极化性: 42.00999 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -4.43
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10