ethyl 4-(1-oxo-1,2,3,4-tetrahydroisoquinoline-3-amido)piperidine-1-carboxylate

• ChemBase编号: 418885
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C1(=O)NC(C(=O)NC2CCN(C(=O)OCC)CC2)Cc2c1cccc2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1NC(=O)c2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O4/c1-2-25-18(24)21-9-7-13(8-10-21)19-17(23)15-11-12-5-3-4-6-14(12)16(22)20-15/h3-6,13,15H,2,7-11H2,1H3,(H,19,23)(H,20,22)
• InChIKey: ZCWMXXWGMDMBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-oxo-1,2,3,4-tetrahydroisoquinoline-3-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-oxo-3,4-dihydro-2H-isoquinoline-3-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(1-oxo-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.593417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42392322
• LogD (pH = 7.4): 0.42392325
• Log P: 0.42392328
• 摩尔折射率: 91.986 cm^3
• 极化性: 35.12276 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.92
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4