ethyl 4-[(3-fluorophenyl)methyl]-1-(oxane-4-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 525158
• 分子式: C21H28FNO4
• 平均质量: 377.4497232
• 单一同位素质量: 377.2002366
• SMILES: N1(C(=O)C2CCOCC2)CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CCOCC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H28FNO4/c1-2-27-20(25)21(15-16-4-3-5-18(22)14-16)8-10-23(11-9-21)19(24)17-6-12-26-13-7-17/h3-5,14,17H,2,6-13,15H2,1H3
• InChIKey: MULJRHQQBXQLDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-(oxane-4-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-(oxane-4-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6909704
• LogD (pH = 7.4): 2.6909711
• Log P: 2.6909711
• 摩尔折射率: 100.323 cm^3
• 极化性: 38.8587 Å^3
• 极化表面积: 55.84 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: 1.23
• LOG S: -2.75
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4