2-(1-benzylpiperidin-4-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 403613
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CC2CCN(Cc3ccccc3)CC2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c23-15-18-8-11-22(14-19(18)24)20(25)12-16-6-9-21(10-7-16)13-17-4-2-1-3-5-17/h1-5,16,18-19,23-24H,6-15H2/t18-,19-/m1/s1
• InChIKey: GAYTZCIMGQBIMV-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzylpiperidin-4-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-benzylpiperidin-4-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(1-benzyl-4-piperidinyl)acetyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5490081
• LogD (pH = 7.4): -0.8875154
• Log P: 0.5620777
• 摩尔折射率: 98.9783 cm^3
• 极化性: 38.623318 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.64
• LOG S: -2.27
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5