4-[6-(1-hydroxyethyl)pyridin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 369931
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(c2nc(C(O)C)ccc2)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1cccc(n1)C(O)C
• InChI: InChI=1S/C19H23N3O2/c1-14-6-8-16(9-7-14)12-22-11-10-21(13-19(22)24)18-5-3-4-17(20-18)15(2)23/h3-9,15,23H,10-13H2,1-2H3
• InChIKey: CXXBKICGUSHSPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(1-hydroxyethyl)pyridin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[6-(1-hydroxyethyl)pyridin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[6-(1-hydroxyethyl)-2-pyridinyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.155952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0234833
• LogD (pH = 7.4): 2.5136867
• Log P: 2.5257235
• 摩尔折射率: 94.8158 cm^3
• 极化性: 35.908424 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.36
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4