(3R,4S)-1-[(2-methoxy-4-methylphenyl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 764464
• 分子式: C16H25NO2
• 平均质量: 263.3752
• 单一同位素质量: 263.18852905
• SMILES: N1(Cc2c(cc(cc2)C)OC)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1cc(C)ccc1CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C16H25NO2/c1-12-5-6-14(15(9-12)19-4)11-17-8-7-16(3,18)13(2)10-17/h5-6,9,13,18H,7-8,10-11H2,1-4H3/t13-,16+/m1/s1
• InChIKey: WHYYOKHDCGDUJX-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(2-methoxy-4-methylphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(2-methoxy-4-methylphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-(2-methoxy-4-methylbenzyl)-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.718038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.609748
• LogD (pH = 7.4): 1.120144
• Log P: 2.3483524
• 摩尔折射率: 78.884 cm^3
• 极化性: 30.762932 Å^3
• 极化表面积: 32.7 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.1
• 极化表面积: 32.7 Å^2