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

• ChemBase编号: 725562
• 分子式: C20H32FN3O2
• 平均质量: 365.4853832
• 单一同位素质量: 365.2478555
• SMILES: N1(Cc2ccc(OCC(CN3CCN(CC3)C)O)cc2)CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)Cc1ccc(cc1)OCC(CN1CCN(CC1)C)O
• InChI: InChI=1S/C20H32FN3O2/c1-22-10-12-24(13-11-22)15-19(25)16-26-20-4-2-17(3-5-20)14-23-8-6-18(21)7-9-23/h2-5,18-19,25H,6-16H2,1H3
• InChIKey: HFAUJTUCKIKZKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-{4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-{4-[(4-fluoropiperidin-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): -4.208642
• LogD (pH = 7.4): -0.67225295
• Log P: 1.2015518
• 摩尔折射率: 103.1278 cm^3
• 极化性: 40.205124 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: 0.98
• LOG S: -1.69
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7