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

• ChemBase编号: 678198
• 分子式: C20H30F2N2O3
• 平均质量: 384.4606064
• 单一同位素质量: 384.22244927
• SMILES: C1(CCN(Cc2c(cc(cc2)OC)OCC(CN2CCCC2)O)CC1)(F)F
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C20H30F2N2O3/c1-26-18-5-4-16(13-24-10-6-20(21,22)7-11-24)19(12-18)27-15-17(25)14-23-8-2-3-9-23/h4-5,12,17,25H,2-3,6-11,13-15H2,1H3
• InChIKey: ZGYULKKPIDTRJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.391731
• LogD (pH = 7.4): 0.74189097
• Log P: 2.4631312
• 摩尔折射率: 100.6523 cm^3
• 极化性: 39.11054 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.42
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8