ethyl 3-[(2-fluorophenyl)methyl]-1-(isoquinoline-1-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 404319
• 分子式: C25H25FN2O3
• 平均质量: 420.4760032
• 单一同位素质量: 420.18492089
• SMILES: C1(CN(C(=O)c2c3c(ccn2)cccc3)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1nccc2c1cccc2)Cc1ccccc1F
• InChI: InChI=1S/C25H25FN2O3/c1-2-31-24(30)25(16-19-9-4-6-11-21(19)26)13-7-15-28(17-25)23(29)22-20-10-5-3-8-18(20)12-14-27-22/h3-6,8-12,14H,2,7,13,15-17H2,1H3
• InChIKey: OQSPDJLYIDUDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-(isoquinoline-1-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-(isoquinoline-1-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-(1-isoquinolinylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.437663
• LogD (pH = 7.4): 4.437701
• Log P: 4.4377017
• 摩尔折射率: 116.0101 cm^3
• 极化性: 45.629353 Å^3
• 极化表面积: 59.5 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: 0
• Log P: 4.47
• LOG S: -4.8
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4