2-(benzyloxy)-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 571632
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C2CCN(C(=O)COCc3ccccc3)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c1-16-12-22(13-17(2)25-16)19-8-10-21(11-9-19)20(23)15-24-14-18-6-4-3-5-7-18/h3-7,16-17,19H,8-15H2,1-2H3/t16-,17+
• InChIKey: OUJSENGYFPXLLV-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}ethanone
• 别名: (2R*,6S*)-4-{1-[(benzyloxy)acetyl]-4-piperidinyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• Acid pKa: 19.807024
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8764706
• LogD (pH = 7.4): 0.8896649
• Log P: 1.6088711
• 摩尔折射率: 98.6885 cm^3
• 极化性: 38.766724 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.7
• LOG S: -4.03
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5