N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 602377
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)C1CN(C(=O)CC1)Cc1cc(F)ccc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C21H27FN4O2/c1-4-26-15(3)19(14(2)24-26)11-23-21(28)17-8-9-20(27)25(13-17)12-16-6-5-7-18(22)10-16/h5-7,10,17H,4,8-9,11-13H2,1-3H3,(H,23,28)
• InChIKey: ATBMLPRFENIMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.782369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5893233
• LogD (pH = 7.4): 1.591244
• Log P: 1.5912685
• 摩尔折射率: 117.3952 cm^3
• 极化性: 39.96094 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: 1.66
• LOG S: -4.49
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5