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

• ChemBase编号: 538312
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCCOc1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCOc1ccccc1
• InChI: InChI=1S/C24H34N2O4/c1-28-23-11-10-20(17-25-12-15-29-22-8-4-2-5-9-22)16-24(23)30-19-21(27)18-26-13-6-3-7-14-26/h2,4-5,8-11,16,21,25,27H,3,6-7,12-15,17-19H2,1H3
• InChIKey: XDKMJGNAKQAKOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078937
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9821794
• LogD (pH = 7.4): 0.17119241
• Log P: 3.0989773
• 摩尔折射率: 118.9082 cm^3
• 极化性: 46.994457 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.61
• LOG S: -3.02
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 11