1-(2-methoxy-4-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 419787
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(CC(COc2c(cc(CN(Cc3cnccc3)C)cc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C22H31N3O4/c1-24(15-19-4-3-7-23-13-19)14-18-5-6-21(22(12-18)27-2)29-17-20(26)16-25-8-10-28-11-9-25/h3-7,12-13,20,26H,8-11,14-17H2,1-2H3
• InChIKey: JXFJHRJUIKDGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-4-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-methoxy-4-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)-3-morpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.07862
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.044561
• LogD (pH = 7.4): 0.6884886
• Log P: 1.2759099
• 摩尔折射率: 113.0389 cm^3
• 极化性: 44.26377 Å^3
• 极化表面积: 67.29 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: 1.39
• LOG S: -1.01
• 极化表面积: 67.29 Å^2
• 可自由旋转的化学键: 10