2-(benzyloxy)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 511765
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C2CCN(C(=O)COCc3ccccc3)CC2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C19H28N2O3/c22-18-7-4-10-21(13-18)17-8-11-20(12-9-17)19(23)15-24-14-16-5-2-1-3-6-16/h1-3,5-6,17-18,22H,4,7-15H2
• InChIKey: PCMUEXUPTMLTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1'-[(benzyloxy)acetyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5103369
• LogD (pH = 7.4): -1.007796
• Log P: 0.769684
• 摩尔折射率: 94.2799 cm^3
• 极化性: 36.853073 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.93
• LOG S: -3.27
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5