1-[2-(3-fluorophenyl)ethyl]-N-(2-methoxy-2-methylpropyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 587380
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)CCC(C(=O)NCC(OC)(C)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: COC(CNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)(C)C
• InChI: InChI=1S/C19H27FN2O3/c1-19(2,25-3)13-21-18(24)15-7-8-17(23)22(12-15)10-9-14-5-4-6-16(20)11-14/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,21,24)
• InChIKey: CGRSEKYSDLTXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-(2-methoxy-2-methylpropyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-(2-methoxy-2-methylpropyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-(2-methoxy-2-methylpropyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.977198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6900331
• LogD (pH = 7.4): 1.6900333
• Log P: 1.6900333
• 摩尔折射率: 94.2449 cm^3
• 极化性: 36.337982 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.36
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6