3-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase编号: 842419
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)CCC(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C22H31FN4O/c1-4-27-17(3)19(16(2)25-27)15-26-13-7-8-18(14-26)11-12-22(28)24-21-10-6-5-9-20(21)23/h5-6,9-10,18H,4,7-8,11-15H2,1-3H3,(H,24,28)
• InChIKey: IMTPPTCQUCWDEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• 别名: 3-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.974644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36265576
• LogD (pH = 7.4): 2.0670133
• Log P: 3.3914804
• 摩尔折射率: 123.9686 cm^3
• 极化性: 42.076393 Å^3
• 极化表面积: 50.16 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: 3.04
• LOG S: -5.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6