ethyl 4-{[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}piperidine-1-carboxylate

• ChemBase编号: 638524
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCNC2CCN(C(=O)OCC)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O3/c1-2-26-20(25)22-13-9-18(10-14-22)21-11-7-19(24)23-12-8-16-5-3-4-6-17(16)15-23/h3-6,18,21H,2,7-15H2,1H3
• InChIKey: FKSVBQUMGZABCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0454175
• LogD (pH = 7.4): -1.1501433
• Log P: 1.1566882
• 摩尔折射率: 101.1097 cm^3
• 极化性: 39.286148 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6