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

• ChemBase编号: 336016
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CCN(c2ncccc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c28-22-23(29,11-6-13-27(22)14-10-20-7-2-1-3-8-20)19-25-15-17-26(18-16-25)21-9-4-5-12-24-21/h1-5,7-9,12,29H,6,10-11,13-19H2
• InChIKey: UGSSJLPBOKHKPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11098035
• LogD (pH = 7.4): 1.8075871
• Log P: 2.4403312
• 摩尔折射率: 115.3044 cm^3
• 极化性: 44.159397 Å^3
• 极化表面积: 59.91 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: 2.35
• LOG S: -3.71
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6