N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 769200
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H27FN4O2/c1-14-19(15(2)25-24-14)8-10-23-21(28)17-6-7-20(27)26(13-17)11-9-16-4-3-5-18(22)12-16/h3-5,12,17H,6-11,13H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: KAHMOANFOXJNSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.742992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6847136
• LogD (pH = 7.4): 1.688064
• Log P: 1.6881069
• 摩尔折射率: 106.9406 cm^3
• 极化性: 40.043064 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -4.51
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7