1-[2-(3-fluorophenyl)ethyl]-N-methyl-6-oxo-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 335141
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C(=O)(C1CN(C(=O)CC1)CCc1cc(F)ccc1)N(C(C)C)C
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N(C(C)C)C
• InChI: InChI=1S/C18H25FN2O2/c1-13(2)20(3)18(23)15-7-8-17(22)21(12-15)10-9-14-5-4-6-16(19)11-14/h4-6,11,13,15H,7-10,12H2,1-3H3
• InChIKey: YABFWCMTRZWUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-6-oxo-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-isopropyl-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-isopropyl-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0369158
• LogD (pH = 7.4): 2.0369163
• Log P: 2.0369163
• 摩尔折射率: 88.2085 cm^3
• 极化性: 33.78419 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.52
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4