4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one

• ChemBase编号: 347526
• 分子式: C22H23ClFN3O2
• 平均质量: 415.8883232
• 单一同位素质量: 415.14628289
• SMILES: C(C(=O)N1Cc2c(CC1)cccc2)C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)cccc2)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C22H23ClFN3O2/c23-19-11-18(24)6-5-17(19)14-26-10-8-25-22(29)20(26)12-21(28)27-9-7-15-3-1-2-4-16(15)13-27/h1-6,11,20H,7-10,12-14H2,(H,25,29)
• InChIKey: PBPUWLNWBFUDIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.872803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5736656
• LogD (pH = 7.4): 2.7141764
• Log P: 2.7163045
• 摩尔折射率: 110.5235 cm^3
• 极化性: 42.375923 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: 3.68
• LOG S: -2.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4