N-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-3-yl}methyl)-4-fluorobenzamide

• ChemBase编号: 712208
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(CNC(=O)c2ccc(cc2)F)CCC1)C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C21H27FN4O2/c1-14-15(2)24-25-19(14)9-10-20(27)26-11-3-4-16(13-26)12-23-21(28)17-5-7-18(22)8-6-17/h5-8,16H,3-4,9-13H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: WDYIXZHSJGSPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC传统名: N-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• 别名: N-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-3-yl}methyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.7191105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1158738
• LogD (pH = 7.4): 2.11611
• Log P: 2.1161132
• 摩尔折射率: 107.4684 cm^3
• 极化性: 39.834965 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.63
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6