1-[(3,5-dimethylphenyl)methyl]-4-[6-(1-hydroxyethyl)pyridin-2-yl]piperazin-2-one

• ChemBase编号: 328820
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(c2nc(C(O)C)ccc2)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)c1cccc(n1)C(O)C
• InChI: InChI=1S/C20H25N3O2/c1-14-9-15(2)11-17(10-14)12-23-8-7-22(13-20(23)25)19-6-4-5-18(21-19)16(3)24/h4-6,9-11,16,24H,7-8,12-13H2,1-3H3
• InChIKey: GKIQRQCDUCBDGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[6-(1-hydroxyethyl)pyridin-2-yl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[6-(1-hydroxyethyl)pyridin-2-yl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[6-(1-hydroxyethyl)-2-pyridinyl]-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): 2.5369046
• LogD (pH = 7.4): 3.027108
• Log P: 3.039145
• 摩尔折射率: 99.857 cm^3
• 极化性: 37.672752 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: 1.38
• LOG S: -2.85
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4