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

• ChemBase编号: 567907
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C22H29FN4O2/c1-26-15-18(13-25-26)9-11-22(29)27-12-4-5-17(16-27)8-10-21(28)24-14-19-6-2-3-7-20(19)23/h2-3,6-7,13,15,17H,4-5,8-12,14,16H2,1H3,(H,24,28)
• InChIKey: DUCVEEAOXQZXDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.933712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.191872
• LogD (pH = 7.4): 2.1919742
• Log P: 2.1919754
• 摩尔折射率: 121.5145 cm^3
• 极化性: 41.952385 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -5.03
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8