1-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 521451
• 分子式: C20H31F2N3O2
• 平均质量: 383.4758464
• 单一同位素质量: 383.23843369
• SMILES: C1(CCN(CC1)Cc1ccc(OCC(CN2CCN(CC2)C)O)cc1)(F)F
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C20H31F2N3O2/c1-23-10-12-25(13-11-23)15-18(26)16-27-19-4-2-17(3-5-19)14-24-8-6-20(21,22)7-9-24/h2-5,18,26H,6-16H2,1H3
• InChIKey: FXDOEFYOMDLLAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8380907
• LogD (pH = 7.4): 0.67235094
• Log P: 2.0621245
• 摩尔折射率: 102.6982 cm^3
• 极化性: 39.930473 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.42
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7