1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 327743
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CCN2OCCC2)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C19H27FN2O2/c20-18-6-1-4-16(14-18)7-8-17-5-2-10-21(15-17)19(23)9-12-22-11-3-13-24-22/h1,4,6,14,17H,2-3,5,7-13,15H2
• InChIKey: WOKPFQAZYLUEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 3-[2-(3-fluorophenyl)ethyl]-1-[3-(2-isoxazolidinyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4278913
• LogD (pH = 7.4): 2.428055
• Log P: 2.428057
• 摩尔折射率: 92.3633 cm^3
• 极化性: 35.823093 Å^3
• 极化表面积: 32.78 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: 2
• 质子供体: 0
• Log P: 3.49
• LOG S: -2.65
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6