2-[2-(benzyloxy)phenyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase编号: 572593
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)Cc1c(OCc2ccccc2)cccc1
• Canonical SMILES: O=C(Cc1ccccc1OCc1ccccc1)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C20H24N2O3/c23-18-13-21-11-10-17(18)22-20(24)12-16-8-4-5-9-19(16)25-14-15-6-2-1-3-7-15/h1-9,17-18,21,23H,10-14H2,(H,22,24)/t17-,18-/m1/s1
• InChIKey: VOGJSMJYCUDVRH-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(benzyloxy)phenyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC传统名: 2-[2-(benzyloxy)phenyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• 别名: 2-[2-(benzyloxy)phenyl]-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.193244
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6092606
• LogD (pH = 7.4): -0.43981105
• Log P: 1.547993
• 摩尔折射率: 96.4138 cm^3
• 极化性: 37.949436 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.72
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6