[(3S,5R)-1-{[2-(difluoromethoxy)phenyl]methyl}-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 832062
• 分子式: C17H26F2N2O2
• 平均质量: 328.3973464
• 单一同位素质量: 328.19623452
• SMILES: N1(Cc2c(OC(F)F)cccc2)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C17H26F2N2O2/c1-20(2)8-13-7-14(12-22)10-21(9-13)11-15-5-3-4-6-16(15)23-17(18)19/h3-6,13-14,17,22H,7-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: MUEVETOHYNNKDC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-{[2-(difluoromethoxy)phenyl]methyl}-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-{[2-(difluoromethoxy)phenyl]methyl}-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-[2-(difluoromethoxy)benzyl]-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3210776
• LogD (pH = 7.4): -0.3507657
• Log P: 2.182544
• 摩尔折射率: 87.5446 cm^3
• 极化性: 33.621227 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.4
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7