(3R,4S)-1-[1-(3,4-difluorophenyl)piperidin-4-yl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 464915
• 分子式: C18H26F2N2O
• 平均质量: 324.4086464
• 单一同位素质量: 324.2013199
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)C1CCN(c2cc(c(cc2)F)F)CC1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C1CCN(CC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H26F2N2O/c1-13-12-22(10-7-18(13,2)23)14-5-8-21(9-6-14)15-3-4-16(19)17(20)11-15/h3-4,11,13-14,23H,5-10,12H2,1-2H3/t13-,18+/m1/s1
• InChIKey: PGABGPLPYJVKLZ-ACJLOTCBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.718049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95478153
• LogD (pH = 7.4): 0.17265712
• Log P: 2.4714594
• 摩尔折射率: 89.1494 cm^3
• 极化性: 33.590843 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: 2.89
• LOG S: -3.03
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 2