(4S)-1-[4-(difluoromethoxy)benzoyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 701828
• 分子式: C16H21F2NO3
• 平均质量: 313.3396464
• 单一同位素质量: 313.14894998
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CC[C@](C(C1)(C)C)(C)O)F
• InChI: InChI=1S/C16H21F2NO3/c1-15(2)10-19(9-8-16(15,3)21)13(20)11-4-6-12(7-5-11)22-14(17)18/h4-7,14,21H,8-10H2,1-3H3/t16-/m0/s1
• InChIKey: DZDXNVHCSJQTNO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[4-(difluoromethoxy)benzoyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[4-(difluoromethoxy)benzoyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[4-(difluoromethoxy)benzoyl]-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5038805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6106365
• LogD (pH = 7.4): 2.6106365
• Log P: 2.6106367
• 摩尔折射率: 78.5237 cm^3
• 极化性: 29.821228 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.42
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3