N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 555545
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCC1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)CNC(=O)CC1N(CCCc2ccccc2)CCNC1=O
• InChI: InChI=1S/C23H36N4O3/c28-16-15-26-12-8-20(9-13-26)18-25-22(29)17-21-23(30)24-10-14-27(21)11-4-7-19-5-2-1-3-6-19/h1-3,5-6,20-21,28H,4,7-18H2,(H,24,30)(H,25,29)
• InChIKey: VQCPXMQHQZJUBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-{[1-(2-hydroxyethyl)-4-piperidinyl]methyl}-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.380474
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.2297525
• LogD (pH = 7.4): -1.1799711
• Log P: 0.5120549
• 摩尔折射率: 118.6008 cm^3
• 极化性: 46.192265 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.75
• LOG S: -1.05
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 10