ethyl 4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 555884
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C18H25N3O3/c1-3-24-18(23)21-10-8-20(9-11-21)17(22)16-12-14-6-4-5-7-15(14)13-19(16)2/h4-7,16H,3,8-13H2,1-2H3
• InChIKey: CZXUVDKTWOPUAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39672637
• LogD (pH = 7.4): 1.1103734
• Log P: 1.3349932
• 摩尔折射率: 92.0493 cm^3
• 极化性: 35.60824 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.64
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3