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

• ChemBase编号: 741503
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: n1(CC(=O)N2CC(CCC(=O)NCc3c(F)cccc3)CCC2)nccc1C
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C21H27FN4O2/c1-16-10-11-24-26(16)15-21(28)25-12-4-5-17(14-25)8-9-20(27)23-13-18-6-2-3-7-19(18)22/h2-3,6-7,10-11,17H,4-5,8-9,12-15H2,1H3,(H,23,27)
• InChIKey: XLWLECLHIRNYEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.805587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7868803
• LogD (pH = 7.4): 1.787199
• Log P: 1.7872031
• 摩尔折射率: 116.8402 cm^3
• 极化性: 40.119823 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.71
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7