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

• ChemBase编号: 715542
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: n1(nc(c(c1C)CC(=O)NC1CN(Cc2c(F)cccc2)CCC1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C25H29FN4O/c1-18-23(19(2)30(28-18)22-11-4-3-5-12-22)15-25(31)27-21-10-8-14-29(17-21)16-20-9-6-7-13-24(20)26/h3-7,9,11-13,21H,8,10,14-17H2,1-2H3,(H,27,31)
• InChIKey: IYFUYGMCDZTTEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.011116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0513818
• LogD (pH = 7.4): 3.5661807
• Log P: 3.7958617
• 摩尔折射率: 122.2467 cm^3
• 极化性: 46.907345 Å^3
• 极化表面积: 50.16 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: 4.2
• LOG S: -5.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6