3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase编号: 831128
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1C(=O)c2c(CC1C(=O)N1CCN(CC1)CCOc1ccccc1)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-21-19-9-5-4-6-17(19)16-20(23-21)22(27)25-12-10-24(11-13-25)14-15-28-18-7-2-1-3-8-18/h1-9,20H,10-16H2,(H,23,26)
• InChIKey: LVJRHONMUCZHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC传统名: 3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-isoquinolin-1-one
• 别名: 3-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-3,4-dihydro-1(2H)-isoquinolinone

理论计算性质

JChem

• Acid pKa: 14.792671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7266869
• LogD (pH = 7.4): 1.8371767
• Log P: 1.9089689
• 摩尔折射率: 107.3905 cm^3
• 极化性: 41.281364 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5