(4S)-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide

• ChemBase编号: 480973
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C(=O)NCCc2c(F)cccc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)NCCc1ccccc1F
• InChI: InChI=1S/C17H25FN2O2/c1-16(2)12-20(11-9-17(16,3)22)15(21)19-10-8-13-6-4-5-7-14(13)18/h4-7,22H,8-12H2,1-3H3,(H,19,21)/t17-/m0/s1
• InChIKey: CYLKTURZCUCQFM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
• IUPAC传统名: (4S)-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
• 别名: (4S*)-N-[2-(2-fluorophenyl)ethyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.321093
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0333416
• LogD (pH = 7.4): 2.033342
• Log P: 2.033342
• 摩尔折射率: 84.5385 cm^3
• 极化性: 32.491478 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.16
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3