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

• ChemBase编号: 649740
• 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(Cc2c(c(F)ccc2)F)CCNC1=O
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C22H23F2N3O2/c23-18-7-3-6-17(21(18)24)14-26-11-9-25-22(29)19(26)12-20(28)27-10-8-15-4-1-2-5-16(15)13-27/h1-7,19H,8-14H2,(H,25,29)
• InChIKey: IDQOYGWXYWZNCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8790455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1193998
• LogD (pH = 7.4): 2.2529562
• Log P: 2.2549617
• 摩尔折射率: 105.9351 cm^3
• 极化性: 40.17315 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: -2.73
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4