2-(benzyloxy)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 452086
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)COCc2ccccc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C18H28N2O3/c1-19(2)9-16-8-17(12-21)11-20(10-16)18(22)14-23-13-15-6-4-3-5-7-15/h3-7,16-17,21H,8-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: JPJYPEHGKHXQJQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: {(3R*,5R*)-1-[(benzyloxy)acetyl]-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9178824
• LogD (pH = 7.4): -1.6296616
• Log P: 0.46622992
• 摩尔折射率: 91.7971 cm^3
• 极化性: 35.73956 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.29
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7