(3R,4R)-4-cyclopropyl-1-{[2-(difluoromethoxy)phenyl]methyl}-3-methylpiperidin-4-ol

• ChemBase编号: 383670
• 分子式: C17H23F2NO2
• 平均质量: 311.3668264
• 单一同位素质量: 311.16968542
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2c(OC(F)F)cccc2)CC1)C)O
• Canonical SMILES: FC(Oc1ccccc1CN1CC[C@@]([C@@H](C1)C)(O)C1CC1)F
• InChI: InChI=1S/C17H23F2NO2/c1-12-10-20(9-8-17(12,21)14-6-7-14)11-13-4-2-3-5-15(13)22-16(18)19/h2-5,12,14,16,21H,6-11H2,1H3/t12-,17+/m1/s1
• InChIKey: CZUGZNHCTXGCOK-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-1-{[2-(difluoromethoxy)phenyl]methyl}-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-1-{[2-(difluoromethoxy)phenyl]methyl}-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-1-[2-(difluoromethoxy)benzyl]-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7372537
• LogD (pH = 7.4): 2.499114
• Log P: 3.1854587
• 摩尔折射率: 81.0451 cm^3
• 极化性: 31.376755 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.51
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5