1-(5-{[ethyl(methyl)amino]methyl}-2-methoxyphenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 524996
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CN(CC)C)OC
• Canonical SMILES: CCN(Cc1ccc(c(c1)OCC(CN1CCCCC1)O)OC)C
• InChI: InChI=1S/C19H32N2O3/c1-4-20(2)13-16-8-9-18(23-3)19(12-16)24-15-17(22)14-21-10-6-5-7-11-21/h8-9,12,17,22H,4-7,10-11,13-15H2,1-3H3
• InChIKey: KFPYJFJXQOLASJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9602044
• LogD (pH = 7.4): -0.6042885
• Log P: 2.1947837
• 摩尔折射率: 98.3993 cm^3
• 极化性: 38.56265 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.38
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9