4-{[(2S)-3,4-dimethyl-1-[(1R)-1-phenylethyl]-1,2,5,6-tetrahydropyridin-2-yl]methyl}phenol

• ChemBase编号: 178344
• 分子式: C22H27NO
• 平均质量: 321.45588
• 单一同位素质量: 321.20926449
• SMILES: C1CN([C@H](C(=C1C)C)Cc1ccc(cc1)O)[C@@H](c1ccccc1)C
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1C(=C(C)CCN1[C@@H](c1ccccc1)C)C
• InChI: InChI=1S/C22H27NO/c1-16-13-14-23(18(3)20-7-5-4-6-8-20)22(17(16)2)15-19-9-11-21(24)12-10-19/h4-12,18,22,24H,13-15H2,1-3H3/t18-,22+/m1/s1
• InChIKey: QAWSQFZUAHXFBE-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2S)-3,4-dimethyl-1-[(1R)-1-phenylethyl]-1,2,5,6-tetrahydropyridin-2-yl]methyl}phenol
• IUPAC传统名: 4-{[(2S)-3,4-dimethyl-1-[(1R)-1-phenylethyl]-5,6-dihydro-2H-pyridin-2-yl]methyl}phenol
• 别名: α-(1-phenylethyl-1,2,5,6-tetrahydro-3,4-dimethyl-2-pyridyl)-p-cresol; 4-[[1,2,5,6-Tetrahydro-3,4-dimethyl-1-(phenylethyl)-2-pyridinyl]methyl]phenol

登记号

• PubChem SID: 164234254
• PubChem CID: 71752452

理论计算性质

• Acid pKa: 9.805708
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7607008
• LogD (pH = 7.4): 2.5595436
• Log P: 4.6189833
• 摩尔折射率: 101.7068 cm^3
• 极化性: 39.498703 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Red Oil

详细说明

Toronto Research Chemicals - T293500

Intermediate in the preparation of (-)-Normetazocine, (-)-Cyclazocine etc.