2-[3-(4-benzoylpiperazine-1-carbonyl)piperidin-1-yl]ethan-1-ol

• ChemBase编号: 750477
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(C1CN(CCC1)CCO)N1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: OCCN1CCCC(C1)C(=O)N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H27N3O3/c23-14-13-20-8-4-7-17(15-20)19(25)22-11-9-21(10-12-22)18(24)16-5-2-1-3-6-16/h1-3,5-6,17,23H,4,7-15H2
• InChIKey: FUGQWYDOHLQEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-benzoylpiperazine-1-carbonyl)piperidin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(4-benzoylpiperazine-1-carbonyl)piperidin-1-yl]ethanol
• 别名: 2-{3-[(4-benzoylpiperazin-1-yl)carbonyl]piperidin-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8515718
• LogD (pH = 7.4): -1.2156124
• Log P: 0.29768342
• 摩尔折射率: 97.1157 cm^3
• 极化性: 37.165493 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.72
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4