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

• ChemBase编号: 436213
• 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)c(Cl)ccc2)C1N(Cc2cc(F)ccc2)CCNC1=O
• Canonical SMILES: Fc1cccc(c1)CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C22H23ClFN3O2/c23-19-6-2-4-16-14-27(9-7-18(16)19)21(28)12-20-22(29)25-8-10-26(20)13-15-3-1-5-17(24)11-15/h1-6,11,20H,7-10,12-14H2,(H,25,29)
• InChIKey: XQHOFJNTSXDUCE-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-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 3-[2-(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(3-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.872749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2090526
• LogD (pH = 7.4): 2.704314
• Log P: 2.7163045
• 摩尔折射率: 110.5235 cm^3
• 极化性: 42.36978 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: -2.73
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4