3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase编号: 377068
• 分子式: C24H33FN4O
• 平均质量: 412.5434232
• 单一同位素质量: 412.26383992
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C24H33FN4O/c25-21-10-4-5-11-22(21)27-23(30)13-12-18-7-6-14-29(16-18)17-20-15-26-28-24(20)19-8-2-1-3-9-19/h4-5,10-11,15,18-19H,1-3,6-9,12-14,16-17H2,(H,26,28)(H,27,30)
• InChIKey: JFIDVALOTPEFJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.973877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.954077
• LogD (pH = 7.4): 3.7063563
• Log P: 4.8249373
• 摩尔折射率: 120.0565 cm^3
• 极化性: 45.187943 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 4.39
• LOG S: -5.71
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7