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

• ChemBase编号: 482041
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: C(C(=O)N1Cc2c(CC1)cccc2)C1N(Cc2cc(c(cc2)F)F)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)cccc2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H23F2N3O2/c23-18-6-5-15(11-19(18)24)13-26-10-8-25-22(29)20(26)12-21(28)27-9-7-16-3-1-2-4-17(16)14-27/h1-6,11,20H,7-10,12-14H2,(H,25,29)
• InChIKey: CSISJHXPTZBDIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.878778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0641718
• LogD (pH = 7.4): 2.2519457
• Log P: 2.2549617
• 摩尔折射率: 105.9351 cm^3
• 极化性: 40.173294 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: 3.04
• LOG S: -2.5
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4