3-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 833344
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)OC)CC2)C)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C22H27N3O3/c1-15-14-24(17-7-9-18(28-2)10-8-17)11-12-25(15)22(27)19-13-16-5-3-4-6-20(16)23-21(19)26/h7-10,13,15H,3-6,11-12,14H2,1-2H3,(H,23,26)
• InChIKey: FOTQGXROSBISGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.963371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1709979
• LogD (pH = 7.4): 2.1901016
• Log P: 2.190457
• 摩尔折射率: 110.5897 cm^3
• 极化性: 41.359566 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.38
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3