1-{5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-2-methoxyphenoxy}-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 427483
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: n12c(cnc1cccc2)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C25H34N4O3/c1-27(17-21-15-26-25-8-4-7-13-29(21)25)16-20-9-10-23(31-2)24(14-20)32-19-22(30)18-28-11-5-3-6-12-28/h4,7-10,13-15,22,30H,3,5-6,11-12,16-19H2,1-2H3
• InChIKey: HHTVQZLDKSITHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-2-methoxyphenoxy}-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-2-methoxyphenoxy}-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(5-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9501624
• LogD (pH = 7.4): 0.5048807
• Log P: 2.2687535
• 摩尔折射率: 128.0192 cm^3
• 极化性: 49.27036 Å^3
• 极化表面积: 62.47 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: 7
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.6
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 9