(3S,4S)-4-methyl-1-[(3-phenoxyphenyl)methyl]piperidine-3,4-diol

• ChemBase编号: 775526
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C19H23NO3/c1-19(22)10-11-20(14-18(19)21)13-15-6-5-9-17(12-15)23-16-7-3-2-4-8-16/h2-9,12,18,21-22H,10-11,13-14H2,1H3/t18-,19-/m0/s1
• InChIKey: FHIFWOAEBLQZQE-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[(3-phenoxyphenyl)methyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[(3-phenoxyphenyl)methyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-(3-phenoxybenzyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.47975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.09336767
• LogD (pH = 7.4): 1.6641599
• Log P: 2.3232713
• 摩尔折射率: 90.3011 cm^3
• 极化性: 35.583088 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -2.96
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4