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

• ChemBase编号: 767924
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(CC(COc2c(cc(CN(Cc3cnccc3)C)cc2)OC)O)CCCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCC1)O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C22H31N3O3/c1-24(15-19-6-5-9-23-13-19)14-18-7-8-21(22(12-18)27-2)28-17-20(26)16-25-10-3-4-11-25/h5-9,12-13,20,26H,3-4,10-11,14-17H2,1-2H3
• InChIKey: CIVQLGMWMSDFJT-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-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-4-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(2-methoxy-4-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.07895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4649973
• LogD (pH = 7.4): -0.0812843
• Log P: 1.9002078
• 摩尔折射率: 111.5054 cm^3
• 极化性: 43.57252 Å^3
• 极化表面积: 58.06 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: 1
• Log P: 2.48
• LOG S: -1.82
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10