N-[(2-fluorophenyl)methyl]-3-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 849287
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(F)cccc2)CCC1)c1c(ncnc1)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H25FN4O2/c1-15-18(12-23-14-25-15)21(28)26-10-4-5-16(13-26)8-9-20(27)24-11-17-6-2-3-7-19(17)22/h2-3,6-7,12,14,16H,4-5,8-11,13H2,1H3,(H,24,27)
• InChIKey: DVVXVNWIBVDSAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[(4-methylpyrimidin-5-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.482886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5472187
• LogD (pH = 7.4): 1.5472407
• Log P: 1.5472411
• 摩尔折射率: 105.2145 cm^3
• 极化性: 39.476913 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.51
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6