2-hydroxy-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 379473
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CO)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: OCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H25N3O2/c21-14-17(22)20-8-4-7-16(13-20)19-11-9-18(10-12-19)15-5-2-1-3-6-15/h1-3,5-6,16,21H,4,7-14H2
• InChIKey: QEVGKBJXRXRNFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-hydroxy-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 2-oxo-2-[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.632397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3072768
• LogD (pH = 7.4): 0.3818215
• Log P: 0.8222646
• 摩尔折射率: 87.7404 cm^3
• 极化性: 33.622345 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.16
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3