(3R,4S)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 769292
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)C1CCN(c2c(cc(cc2)F)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)N1CCC(CC1)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C19H29FN2O/c1-14-12-16(20)4-5-18(14)21-9-6-17(7-10-21)22-11-8-19(3,23)15(2)13-22/h4-5,12,15,17,23H,6-11,13H2,1-3H3/t15-,19+/m1/s1
• InChIKey: SKNSZAFRSNMYBR-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1'-(4-fluoro-2-methylphenyl)-3,4-dimethyl-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59860224
• LogD (pH = 7.4): 0.47196355
• Log P: 2.842179
• 摩尔折射率: 93.9742 cm^3
• 极化性: 35.66905 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.17
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 2