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

• ChemBase编号: 765320
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1(C(=O)CCC(C(=O)N(CCn2nccc2)CC)C1)CCc1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)CCn1cccn1
• InChI: InChI=1S/C21H27FN4O2/c1-2-24(13-14-26-11-4-10-23-26)21(28)18-7-8-20(27)25(16-18)12-9-17-5-3-6-19(22)15-17/h3-6,10-11,15,18H,2,7-9,12-14,16H2,1H3
• InChIKey: XPISRYWPPQWHNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8497891
• LogD (pH = 7.4): 1.8499204
• Log P: 1.8499221
• 摩尔折射率: 116.7821 cm^3
• 极化性: 40.199047 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.23
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7