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

• ChemBase编号: 521739
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(=O)CCC(C(=O)NCCn2nccc2)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCCn1cccn1
• InChI: InChI=1S/C19H23FN4O2/c20-17-4-1-3-15(13-17)7-11-23-14-16(5-6-18(23)25)19(26)21-9-12-24-10-2-8-22-24/h1-4,8,10,13,16H,5-7,9,11-12,14H2,(H,21,26)
• InChIKey: CEJYBYLKVQIGSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.772888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2693053
• LogD (pH = 7.4): 1.2694364
• Log P: 1.269438
• 摩尔折射率: 107.1368 cm^3
• 极化性: 36.531013 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.61
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7