(4S)-4-hydroxy-3,3,4-trimethyl-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 429428
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)NCCc2ccccc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)NCCc1ccccc1
• InChI: InChI=1S/C17H26N2O2/c1-16(2)13-19(12-10-17(16,3)21)15(20)18-11-9-14-7-5-4-6-8-14/h4-8,21H,9-13H2,1-3H3,(H,18,20)/t17-/m0/s1
• InChIKey: PIQYQMSZIGOBCA-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-hydroxy-3,3,4-trimethyl-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: (4S)-4-hydroxy-3,3,4-trimethyl-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: (4S*)-4-hydroxy-3,3,4-trimethyl-N-(2-phenylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.472742
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8906395
• LogD (pH = 7.4): 1.89064
• Log P: 1.89064
• 摩尔折射率: 84.3221 cm^3
• 极化性: 32.818127 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: 3.12
• LOG S: -3.98
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3