1-[2-methoxy-5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 848930
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: n1c([nH]cc1C)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C22H34N4O3/c1-17-12-23-22(24-17)15-25(2)13-18-7-8-20(28-3)21(11-18)29-16-19(27)14-26-9-5-4-6-10-26/h7-8,11-12,19,27H,4-6,9-10,13-16H2,1-3H3,(H,23,24)
• InChIKey: AZMOMLPAKRHQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 13.742389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.510187
• LogD (pH = 7.4): 0.2532275
• Log P: 1.6485155
• 摩尔折射率: 115.1366 cm^3
• 极化性: 44.89263 Å^3
• 极化表面积: 73.85 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: 6
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.56
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 10