2-(1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}piperidin-2-yl)ethan-1-ol

• ChemBase编号: 782025
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H32N2O4/c26-16-12-19-3-1-2-13-25(19)23(28)18-6-8-20(9-7-18)29-21-10-14-24(15-11-21)22(27)17-4-5-17/h6-9,17,19,21,26H,1-5,10-16H2
• InChIKey: AHANQRRHQAJXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}piperidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}piperidin-2-yl)ethanol
• 别名: 2-[1-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-2-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.923279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4270542
• LogD (pH = 7.4): 1.4270546
• Log P: 1.4270546
• 摩尔折射率: 111.4844 cm^3
• 极化性: 42.95683 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 0.76
• LOG S: -4.1
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6