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

• ChemBase编号: 721295
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: n1(nc(cc1C)C)CCNC(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCCn1nc(cc1C)C
• InChI: InChI=1S/C21H27FN4O2/c1-15-12-16(2)26(24-15)11-9-23-21(28)18-6-7-20(27)25(14-18)10-8-17-4-3-5-19(22)13-17/h3-5,12-13,18H,6-11,14H2,1-2H3,(H,23,28)
• InChIKey: ZICGTZGQMPKWIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.894441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.59739
• LogD (pH = 7.4): 1.6003319
• Log P: 1.6003696
• 摩尔折射率: 116.878 cm^3
• 极化性: 40.044323 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: 2.14
• LOG S: -4.85
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7