N-[(2-fluorophenyl)methyl]-3-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 372674
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C24H27FN4O3/c1-16-8-10-22(32-16)20-13-21(28-27-20)24(31)29-12-4-5-17(15-29)9-11-23(30)26-14-18-6-2-3-7-19(18)25/h2-3,6-8,10,13,17H,4-5,9,11-12,14-15H2,1H3,(H,26,30)(H,27,28)
• InChIKey: SFQZKVIVGAXMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorobenzyl)-3-(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.666745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8561602
• LogD (pH = 7.4): 2.8341393
• Log P: 2.85645
• 摩尔折射率: 119.8284 cm^3
• 极化性: 45.88434 Å^3
• 极化表面积: 91.23 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: 2
• Log P: 3.44
• LOG S: -6.57
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 7