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

• ChemBase编号: 520254
• 分子式: C20H30F2N2O2
• 平均质量: 368.4612064
• 单一同位素质量: 368.22753465
• SMILES: N1(CC([C@](CC1)(O)COC)(C)C)C1CCN(c2cc(c(cc2)F)F)CC1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C1CCN(CC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H30F2N2O2/c1-19(2)13-24(11-8-20(19,25)14-26-3)15-6-9-23(10-7-15)16-4-5-17(21)18(22)12-16/h4-5,12,15,25H,6-11,13-14H2,1-3H3/t20-/m1/s1
• InChIKey: VTBPMPCZBRWDKY-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.548462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78215545
• LogD (pH = 7.4): 0.6125461
• Log P: 2.5600276
• 摩尔折射率: 99.7872 cm^3
• 极化性: 37.981026 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.34
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4