3-hydroxy-1-(3-phenylpropyl)-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 333308
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN1CCN(c2ncccc2)CC1)O
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H32N4O2/c29-23-24(30,12-7-15-28(23)14-6-10-21-8-2-1-3-9-21)20-26-16-18-27(19-17-26)22-11-4-5-13-25-22/h1-5,8-9,11,13,30H,6-7,10,12,14-20H2
• InChIKey: OEFKXNFRXARCSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(3-phenylpropyl)-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(3-phenylpropyl)-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(3-phenylpropyl)-3-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33358827
• LogD (pH = 7.4): 2.2521558
• Log P: 2.8848999
• 摩尔折射率: 119.9054 cm^3
• 极化性: 46.002132 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.03
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7