N-(2-fluorophenyl)-3-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 826209
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C22H31FN4O/c1-3-12-27-17(2)19(14-24-27)16-26-13-6-7-18(15-26)10-11-22(28)25-21-9-5-4-8-20(21)23/h4-5,8-9,14,18H,3,6-7,10-13,15-16H2,1-2H3,(H,25,28)
• InChIKey: KORLUOYBPWQXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-{1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorophenyl)-3-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.974559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8940839
• LogD (pH = 7.4): 2.642526
• Log P: 3.7826326
• 摩尔折射率: 123.9011 cm^3
• 极化性: 42.155876 Å^3
• 极化表面积: 50.16 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: 3.35
• LOG S: -5.34
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6