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

• ChemBase编号: 482349
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(c2nc(C(O)C)ccc2)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)c1cccc(n1)C(O)C
• InChI: InChI=1S/C19H23N3O3/c1-14(23)17-4-3-5-18(20-17)21-10-11-22(19(24)13-21)12-15-6-8-16(25-2)9-7-15/h3-9,14,23H,10-13H2,1-2H3
• InChIKey: CCHKEAORAHPQPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.155952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3523905
• LogD (pH = 7.4): 1.842594
• Log P: 1.8546308
• 摩尔折射率: 96.2378 cm^3
• 极化性: 36.66726 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.0
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5