3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-[(2,3-difluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 754367
• 分子式: C22H22ClF2N3O2
• 平均质量: 433.8787864
• 单一同位素质量: 433.13686108
• SMILES: C(C(=O)N1Cc2c(CC1)c(Cl)ccc2)C1N(Cc2c(c(F)ccc2)F)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)cccc2Cl)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H22ClF2N3O2/c23-17-5-1-3-14-12-28(9-7-16(14)17)20(29)11-19-22(30)26-8-10-27(19)13-15-4-2-6-18(24)21(15)25/h1-6,19H,7-13H2,(H,26,30)
• InChIKey: DUAKKUKDTRDQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-[(2,3-difluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-[(2,3-difluorophenyl)methyl]piperazin-2-one
• 别名: 3-[2-(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(2,3-difluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.279157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7257924
• LogD (pH = 7.4): 2.8570218
• Log P: 2.8590064
• 摩尔折射率: 110.7399 cm^3
• 极化性: 42.09478 Å^3
• 极化表面积: 52.65 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: 3.75
• LOG S: -3.19
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4