methyl 4-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanoyl]piperazine-1-carboxylate

• ChemBase编号: 448466
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(C(=O)N2CCN(C(=O)OC)CC2)C)Cc2c(CC1)cccc2
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)C(N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H25N3O3/c1-14(21-8-7-15-5-3-4-6-16(15)13-21)17(22)19-9-11-20(12-10-19)18(23)24-2/h3-6,14H,7-13H2,1-2H3
• InChIKey: UPGMHJGSHABJRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanoyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carboxylate
• 别名: methyl 4-[2-(3,4-dihydro-2(1H)-isoquinolinyl)propanoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7001864
• LogD (pH = 7.4): 0.9548965
• Log P: 1.3349932
• 摩尔折射率: 92.0493 cm^3
• 极化性: 35.533516 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: 2.66
• LOG S: -3.89
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3