(4S)-3,3,4-trimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-4-ol

• ChemBase编号: 551384
• 分子式: C17H21F4NO3
• 平均质量: 363.3471528
• 单一同位素质量: 363.14575642
• SMILES: C(=O)(N1CC([C@](CC1)(O)C)(C)C)c1c(OC(C(F)F)(F)F)cccc1
• Canonical SMILES: FC(C(Oc1ccccc1C(=O)N1CC[C@](C(C1)(C)C)(C)O)(F)F)F
• InChI: InChI=1S/C17H21F4NO3/c1-15(2)10-22(9-8-16(15,3)24)13(23)11-6-4-5-7-12(11)25-17(20,21)14(18)19/h4-7,14,24H,8-10H2,1-3H3/t16-/m0/s1
• InChIKey: ONIJDOUJTJRIOH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.503859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9983528
• LogD (pH = 7.4): 2.9983528
• Log P: 2.9983528
• 摩尔折射率: 83.6403 cm^3
• 极化性: 31.3242 Å^3
• 极化表面积: 49.77 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: 3.1
• LOG S: -4.5
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4