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

• ChemBase编号: 791900
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1(C(=O)CCC(C(=O)NCc2cn(nc2)CC)C1)CCc1cc(F)ccc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H25FN4O2/c1-2-25-13-16(12-23-25)11-22-20(27)17-6-7-19(26)24(14-17)9-8-15-4-3-5-18(21)10-15/h3-5,10,12-13,17H,2,6-9,11,14H2,1H3,(H,22,27)
• InChIKey: KKTANIDNKOKKQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.693365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5489227
• LogD (pH = 7.4): 1.5489973
• Log P: 1.5489982
• 摩尔折射率: 112.409 cm^3
• 极化性: 38.283066 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: 1.59
• LOG S: -4.23
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6