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

• ChemBase编号: 795049
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: n1c(cco1)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1ccon1)C
• InChI: InChI=1S/C21H31N3O4/c1-23(14-18-8-11-28-22-18)13-17-6-7-20(26-2)21(12-17)27-16-19(25)15-24-9-4-3-5-10-24/h6-8,11-12,19,25H,3-5,9-10,13-16H2,1-2H3
• InChIKey: URDKGGABNHFPTN-UHFFFAOYSA-N

名称和登记号

名称

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

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): -2.0484793
• LogD (pH = 7.4): 0.63220435
• Log P: 2.0084662
• 摩尔折射率: 109.1831 cm^3
• 极化性: 42.300507 Å^3
• 极化表面积: 71.2 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: 2.4
• LOG S: -3.08
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 10