(3R,4S)-3,4-dimethyl-1-[(2-phenylphenyl)methyl]piperidin-4-ol

• ChemBase编号: 825736
• 分子式: C20H25NO
• 平均质量: 295.4186
• 单一同位素质量: 295.19361443
• SMILES: N1(Cc2c(c3ccccc3)cccc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C20H25NO/c1-16-14-21(13-12-20(16,2)22)15-18-10-6-7-11-19(18)17-8-4-3-5-9-17/h3-11,16,22H,12-15H2,1-2H3/t16-,20+/m1/s1
• InChIKey: VTGAPZNMZMRVIU-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[(2-phenylphenyl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[(2-phenylphenyl)methyl]piperidin-4-ol
• 别名: (3R*,4S*)-1-(biphenyl-2-ylmethyl)-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718044
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.22390616
• LogD (pH = 7.4): 1.3981434
• Log P: 3.6398277
• 摩尔折射率: 92.5158 cm^3
• 极化性: 37.557026 Å^3
• 极化表面积: 23.47 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: 1
• Log P: 3.7
• LOG S: -3.51
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3