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

• ChemBase编号: 348652
• 分子式: C21H33F2N3O2
• 平均质量: 397.5024264
• 单一同位素质量: 397.25408375
• SMILES: C1(CCN(Cc2cc(OCC(CN3CCN(CC3)CC)O)ccc2)CC1)(F)F
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN1CCC(CC1)(F)F)O
• InChI: InChI=1S/C21H33F2N3O2/c1-2-24-10-12-26(13-11-24)16-19(27)17-28-20-5-3-4-18(14-20)15-25-8-6-21(22,23)7-9-25/h3-5,14,19,27H,2,6-13,15-17H2,1H3
• InChIKey: IUULTOGIGLYYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-(4-ethylpiperazin-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): -2.5954375
• LogD (pH = 7.4): 0.90334177
• Log P: 2.4189324
• 摩尔折射率: 107.4468 cm^3
• 极化性: 41.76508 Å^3
• 极化表面积: 39.18 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: 1.04
• LOG S: -1.98
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8