3-[(3R,4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 728709
• 分子式: C21H33F2N3O2
• 平均质量: 397.5024264
• 单一同位素质量: 397.25408375
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(OC(F)F)cccc3)CC2)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C21H33F2N3O2/c1-24-10-12-26(13-11-24)19-8-9-25(15-17(19)6-4-14-27)16-18-5-2-3-7-20(18)28-21(22)23/h2-3,5,7,17,19,21,27H,4,6,8-16H2,1H3/t17-,19+/m1/s1
• InChIKey: NUZHMRCQTVWINL-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{[2-(difluoromethoxy)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[2-(difluoromethoxy)benzyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5752606
• LogD (pH = 7.4): 0.4830671
• Log P: 2.4894376
• 摩尔折射率: 108.1211 cm^3
• 极化性: 41.76744 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: 1.06
• LOG S: -2.0
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8