1-{5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 657977
• 分子式: C20H32F2N2O3
• 平均质量: 386.4764864
• 单一同位素质量: 386.23809933
• SMILES: C1(CCN(Cc2cc(OCC(CN(C(C)C)C)O)c(cc2)OC)CC1)(F)F
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C20H32F2N2O3/c1-15(2)23(3)13-17(25)14-27-19-11-16(5-6-18(19)26-4)12-24-9-7-20(21,22)8-10-24/h5-6,11,15,17,25H,7-10,12-14H2,1-4H3
• InChIKey: FQBDRJQRFNCLHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-{5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-{5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4267585
• LogD (pH = 7.4): 0.6425442
• Log P: 2.8307166
• 摩尔折射率: 102.2787 cm^3
• 极化性: 39.827343 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9