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

• ChemBase编号: 460588
• 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)NCc2cn(nc2)CC)C1)Cc1c(F)cccc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN4O2/c1-2-24-11-14(10-22-24)9-21-19(26)16-7-8-18(25)23(13-16)12-15-5-3-4-6-17(15)20/h3-6,10-11,16H,2,7-9,12-13H2,1H3,(H,21,26)
• InChIKey: YTXVSVWMVMOOSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.660836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2602614
• LogD (pH = 7.4): 1.260336
• Log P: 1.260337
• 摩尔折射率: 107.654 cm^3
• 极化性: 36.447765 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.75
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5