1-[(3-fluorophenyl)methyl]-6-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 371448
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1c[nH]nc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCc1c[nH]nc1
• InChI: InChI=1S/C18H21FN4O2/c19-16-3-1-2-13(8-16)11-23-12-15(4-5-17(23)24)18(25)20-7-6-14-9-21-22-10-14/h1-3,8-10,15H,4-7,11-12H2,(H,20,25)(H,21,22)
• InChIKey: XZBSUYJGIXMJRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-6-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-6-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-6-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.172192
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0683732
• LogD (pH = 7.4): 1.0685123
• Log P: 1.0685142
• 摩尔折射率: 92.4444 cm^3
• 极化性: 34.69542 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 0.62
• LOG S: -3.17
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6