1-(2-methoxy-5-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 706705
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(OCC(CN2CCCC2)O)c(ccc(c1)CN(Cc1ncccc1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CN(Cc1ccccn1)C
• InChI: InChI=1S/C22H31N3O3/c1-24(15-19-7-3-4-10-23-19)14-18-8-9-21(27-2)22(13-18)28-17-20(26)16-25-11-5-6-12-25/h3-4,7-10,13,20,26H,5-6,11-12,14-17H2,1-2H3
• InChIKey: YECLBMNMUAZZDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5677228
• LogD (pH = 7.4): 0.407382
• Log P: 1.9816797
• 摩尔折射率: 110.9832 cm^3
• 极化性: 43.573368 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