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

• ChemBase编号: 821821
• 分子式: C22H38N2O3
• 平均质量: 378.54872
• 单一同位素质量: 378.28824309
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CN(CCC(C)C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(CCC(C)C)C
• InChI: InChI=1S/C22H38N2O3/c1-18(2)10-13-23(3)15-19-8-9-21(26-4)22(14-19)27-17-20(25)16-24-11-6-5-7-12-24/h8-9,14,18,20,25H,5-7,10-13,15-17H2,1-4H3
• InChIKey: AXKWOBOLDZIHLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0789385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8575935
• LogD (pH = 7.4): 0.3528606
• Log P: 3.4488938
• 摩尔折射率: 112.0729 cm^3
• 极化性: 44.092834 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -2.5
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9