4-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 406432
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)C(COc2c(C)cccc2)O)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)C(COc1ccccc1C)O
• InChI: InChI=1S/C22H26N2O4/c1-16-6-5-8-18(12-16)13-23-10-11-24(14-21(23)26)22(27)19(25)15-28-20-9-4-3-7-17(20)2/h3-9,12,19,25H,10-11,13-15H2,1-2H3
• InChIKey: YNJHYESSPCTHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.376836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1540053
• LogD (pH = 7.4): 2.1540008
• Log P: 2.1540055
• 摩尔折射率: 106.6852 cm^3
• 极化性: 41.17179 Å^3
• 极化表面积: 70.08 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: 2.95
• LOG S: -4.51
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6