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

• ChemBase编号: 696481
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: N1(C(=O)C(N2Cc3c(CC2)cccc3)C)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)C(N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C23H26FN3O2/c1-17(25-10-9-19-6-2-3-7-20(19)15-25)23(29)27-12-11-26(22(28)16-27)14-18-5-4-8-21(24)13-18/h2-8,13,17H,9-12,14-16H2,1H3
• InChIKey: OBYXVLRPNRUGLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.414747
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8964477
• LogD (pH = 7.4): 2.294762
• Log P: 2.4557312
• 摩尔折射率: 110.6646 cm^3
• 极化性: 42.23794 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.13
• LOG S: -4.76
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4