(4S)-4-hydroxy-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 437285
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)NCc2c(C)cccc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)NCc1ccccc1C
• InChI: InChI=1S/C17H26N2O2/c1-13-7-5-6-8-14(13)11-18-15(20)19-10-9-17(4,21)16(2,3)12-19/h5-8,21H,9-12H2,1-4H3,(H,18,20)/t17-/m0/s1
• InChIKey: GQSZAGFFQYBSHP-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-hydroxy-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: (4S)-4-hydroxy-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
• 别名: (4S*)-4-hydroxy-3,3,4-trimethyl-N-(2-methylbenzyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.460598
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1154
• LogD (pH = 7.4): 2.1154003
• Log P: 2.1154003
• 摩尔折射率: 84.6083 cm^3
• 极化性: 32.73877 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: 2.84
• LOG S: -3.74
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2