1-[(3S)-3-hydroxy-3-phenylpropyl]-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 631242
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: N1(CC[C@@H](c2ccccc2)O)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)CC[C@@H](c1ccccc1)O
• InChI: InChI=1S/C15H23NO3/c17-12-15(19)7-10-16(11-8-15)9-6-14(18)13-4-2-1-3-5-13/h1-5,14,17-19H,6-12H2/t14-/m0/s1
• InChIKey: LTFONBUCWZCCJL-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-hydroxy-3-phenylpropyl]-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-[(3S)-3-hydroxy-3-phenylpropyl]-4-(hydroxymethyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.717347
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9598637
• LogD (pH = 7.4): -1.2047702
• Log P: -0.10400633
• 摩尔折射率: 75.3348 cm^3
• 极化性: 29.55204 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.37
• LOG S: 0.19
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 5