1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 685718
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(N2CCN(CC(=O)N3CCC(CC3)(c3ccccc3)O)CC2)ncccn1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccccc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H27N5O2/c27-19(17-24-13-15-26(16-14-24)20-22-9-4-10-23-20)25-11-7-21(28,8-12-25)18-5-2-1-3-6-18/h1-6,9-10,28H,7-8,11-17H2
• InChIKey: QFDDCZZGPVDTQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 4-phenyl-1-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.997463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.054120176
• LogD (pH = 7.4): 0.7460898
• Log P: 0.76837915
• 摩尔折射率: 109.0737 cm^3
• 极化性: 41.42469 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.88
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4