1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(4-fluorophenoxymethyl)piperidine

• ChemBase编号: 440981
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H22FN3O2/c20-14-6-8-15(9-7-14)25-12-13-3-2-10-23(11-13)19(24)18-16-4-1-5-17(16)21-22-18/h6-9,13H,1-5,10-12H2,(H,21,22)
• InChIKey: OHZLSKJFKATYLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(4-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(4-fluorophenoxymethyl)piperidine
• 别名: 3-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.946551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0301185
• LogD (pH = 7.4): 3.0301223
• Log P: 3.0301223
• 摩尔折射率: 94.0777 cm^3
• 极化性: 34.907925 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.51
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4