2-(benzyloxy)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 585943
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)COCc2ccccc2)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c23-14-19-10-18(11-21-8-4-5-9-21)12-22(13-19)20(24)16-25-15-17-6-2-1-3-7-17/h1-3,6-7,18-19,23H,4-5,8-16H2/t18-,19+/m1/s1
• InChIKey: YFMXJVHPFDYCQI-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: [(3S*,5R*)-1-[(benzyloxy)acetyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]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): -2.524425
• LogD (pH = 7.4): -1.2759193
• Log P: 0.8720274
• 摩尔折射率: 99.3381 cm^3
• 极化性: 38.694103 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: 1.83
• LOG S: -3.29
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7