1-(dimethylamino)-3-(4-methoxy-2-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}phenoxy)propan-2-ol

• ChemBase编号: 346679
• 分子式: C21H36N2O5
• 平均质量: 396.52094
• 单一同位素质量: 396.26242226
• SMILES: c1(CN2CCC(CC2)OCCOC)c(OCC(CN(C)C)O)ccc(c1)OC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1cc(OC)ccc1OCC(CN(C)C)O
• InChI: InChI=1S/C21H36N2O5/c1-22(2)15-18(24)16-28-21-6-5-20(26-4)13-17(21)14-23-9-7-19(8-10-23)27-12-11-25-3/h5-6,13,18-19,24H,7-12,14-16H2,1-4H3
• InChIKey: BQLLDRFHXFATTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-(4-methoxy-2-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-(4-methoxy-2-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-(dimethylamino)-3-(4-methoxy-2-{[4-(2-methoxyethoxy)-1-piperidinyl]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.080249
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.529381
• LogD (pH = 7.4): -1.0670141
• Log P: 0.90182024
• 摩尔折射率: 111.0277 cm^3
• 极化性: 43.632526 Å^3
• 极化表面积: 63.63 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: 7
• 质子供体: 1
• Log P: 1.0
• LOG S: -0.73
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 9