3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 823161
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C22H29FN4O2/c1-3-27-20(13-16(2)25-27)22(29)26-12-6-7-17(15-26)10-11-21(28)24-14-18-8-4-5-9-19(18)23/h4-5,8-9,13,17H,3,6-7,10-12,14-15H2,1-2H3,(H,24,28)
• InChIKey: ZDWJOWARBXFWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.565321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.175308
• LogD (pH = 7.4): 2.175419
• Log P: 2.1754205
• 摩尔折射率: 122.0797 cm^3
• 极化性: 41.671684 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: 2.15
• LOG S: -5.77
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6