1-(2-fluorophenyl)-4-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 656680
• 分子式: C23H32FN5O
• 平均质量: 413.5314832
• 单一同位素质量: 413.25908889
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C23H32FN5O/c1-3-7-18-16-22(26(2)25-18)23(30)29-11-6-8-19(17-29)27-12-14-28(15-13-27)21-10-5-4-9-20(21)24/h4-5,9-10,16,19H,3,6-8,11-15,17H2,1-2H3
• InChIKey: YWIAHWZNHUKPOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7730746
• LogD (pH = 7.4): 3.1215405
• Log P: 3.2607248
• 摩尔折射率: 129.5254 cm^3
• 极化性: 44.22492 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -5.37
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3