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

• ChemBase编号: 515054
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: N1(C(=O)NCc2ccc(F)cc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H23FN2O2/c1-15(2)11-19(9-8-16(15,3)21)14(20)18-10-12-4-6-13(17)7-5-12/h4-7,21H,8-11H2,1-3H3,(H,18,20)/t16-/m0/s1
• InChIKey: JJOWVVQZUJJZMY-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224555
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7446805
• LogD (pH = 7.4): 1.7446808
• Log P: 1.7446808
• 摩尔折射率: 79.7835 cm^3
• 极化性: 30.654753 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.42
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2