N-(2-fluorophenyl)-3-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 855993
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C25H29FN4O/c1-19-9-11-24(30-15-5-13-27-30)21(16-19)18-29-14-4-6-20(17-29)10-12-25(31)28-23-8-3-2-7-22(23)26/h2-3,5,7-9,11,13,15-16,20H,4,6,10,12,14,17-18H2,1H3,(H,28,31)
• InChIKey: GIWWCXWVFXQSMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.975155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.583092
• LogD (pH = 7.4): 3.0680497
• Log P: 4.8751206
• 摩尔折射率: 123.9783 cm^3
• 极化性: 46.979607 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: 4.51
• LOG S: -5.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7