(3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol

• ChemBase编号: 5441
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: c1ccccc1CCCN1C[C@@H]([C@H]([C@@H](C1)O)O)CO
• Canonical SMILES: OC[C@H]1CN(CCCc2ccccc2)C[C@H]([C@@H]1O)O
• InChI: InChI=1S/C15H23NO3/c17-11-13-9-16(10-14(18)15(13)19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-19H,4,7-11H2/t13-,14-,15-/m1/s1
• InChIKey: NKARZGURZMIRMA-RBSFLKMASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol
• 别名: (3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDINE-3,4-DIOL

登记号

• PubChem SID: 99444278; 160968869
• PubChem CID: 9860102

理论计算性质

JChem

• Acid pKa: 13.512046
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4363692
• LogD (pH = 7.4): -0.7270509
• Log P: 0.57936144
• 摩尔折射率: 74.7624 cm^3
• 极化性: 29.48095 Å^3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.85
• LOG S: -1.41
• 溶解度: 1.03e+01 g/l

详细说明

DrugBank - DB07807

Drug information: experimental