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

• ChemBase编号: 530604
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)COCc2ccccc2)CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C19H28N2O3/c22-18-8-12-20(13-9-18)17-6-10-21(11-7-17)19(23)15-24-14-16-4-2-1-3-5-16/h1-5,17-18,22H,6-15H2
• InChIKey: UXNQYDQGUVSYDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.179248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9217374
• LogD (pH = 7.4): -1.3617833
• Log P: 0.3122811
• 摩尔折射率: 94.5007 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.93
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5