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

• ChemBase编号: 496084
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)C(N2Cc3c(CC2)cccc3)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-17(23-12-11-18-7-5-6-8-19(18)15-23)22(27)24-13-14-25(21(26)16-24)20-9-3-2-4-10-20/h2-10,17H,11-16H2,1H3
• InChIKey: HOHBWJCROFXTJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-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-phenylpiperazin-2-one
• 别名: 4-[2-(3,4-dihydro-2(1H)-isoquinolinyl)propanoyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.300997
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68723124
• LogD (pH = 7.4): 2.0855453
• Log P: 2.2465146
• 摩尔折射率: 105.6132 cm^3
• 极化性: 40.732098 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.51
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3