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

• ChemBase编号: 783500
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: n1c([nH]cc1)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C21H32N4O3/c1-24(15-21-22-8-9-23-21)13-17-6-7-19(27-2)20(12-17)28-16-18(26)14-25-10-4-3-5-11-25/h6-9,12,18,26H,3-5,10-11,13-16H2,1-2H3,(H,22,23)
• InChIKey: VCGGNCLUSFFESJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.603739
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5342808
• LogD (pH = 7.4): 0.12285213
• Log P: 1.5171453
• 摩尔折射率: 110.5451 cm^3
• 极化性: 43.127472 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: 2.39
• LOG S: -3.06
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 10