4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 530392
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C27H33N3O3/c1-19-20(2)25(33-3)10-9-23(19)18-30-16-13-28-27(32)24(30)17-26(31)29-14-11-22(12-15-29)21-7-5-4-6-8-21/h4-11,24H,12-18H2,1-3H3,(H,28,32)
• InChIKey: MJKSMNFWOXZTCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(4-methoxy-2,3-dimethylbenzyl)-3-[2-oxo-2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)ethyl]-2-piperazinone

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.28
• LOG S: -2.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.1264844
• LogD (pH = 7.4): 3.1741176
• Log P: 3.2346182
• 摩尔折射率: 131.6073 cm^3
• 极化性: 50.385494 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.021109
• 质子受体: 4
• 质子供体: 1