3-(2-fluorophenoxymethyl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 785373
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1OCC1CCCN(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C21H23FN4O2/c1-25-10-5-8-19(25)17-12-18(24-23-17)21(27)26-11-4-6-15(13-26)14-28-20-9-3-2-7-16(20)22/h2-3,5,7-10,12,15H,4,6,11,13-14H2,1H3,(H,23,24)
• InChIKey: UQTYVYBABMMJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenoxymethyl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(2-fluorophenoxymethyl)-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 3-[(2-fluorophenoxy)methyl]-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 9.347931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.04906
• LogD (pH = 7.4): 3.0443819
• Log P: 3.049131
• 摩尔折射率: 105.7117 cm^3
• 极化性: 40.635742 Å^3
• 极化表面积: 63.15 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.63
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5