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

• ChemBase编号: 863025
• 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)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C22H29FN4O2/c1-16-12-19(23)7-8-20(16)25-21(28)9-5-17-4-3-11-27(15-17)22(29)10-6-18-13-24-26(2)14-18/h7-8,12-14,17H,3-6,9-11,15H2,1-2H3,(H,25,28)
• InChIKey: ZGNYHZWSWYYACC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9983885
• LogD (pH = 7.4): 2.9984908
• Log P: 2.998492
• 摩尔折射率: 123.5015 cm^3
• 极化性: 41.86953 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -5.9
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7