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

• ChemBase编号: 417005
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CCN(c2ncccc2C)CC1)O
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C24H32N4O2/c1-20-7-5-12-25-22(20)27-17-15-26(16-18-27)19-24(30)11-6-13-28(23(24)29)14-10-21-8-3-2-4-9-21/h2-5,7-9,12,30H,6,10-11,13-19H2,1H3
• InChIKey: FHFVRKZBOYQLHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2135262
• LogD (pH = 7.4): 2.3281682
• Log P: 2.9537525
• 摩尔折射率: 120.3456 cm^3
• 极化性: 45.92483 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: 2.71
• LOG S: -4.14
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6