1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(4-fluorophenyl)piperidine

• ChemBase编号: 852473
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)n[nH]c2c1CCC2
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H20FN3O/c19-13-9-7-12(8-10-13)16-6-1-2-11-22(16)18(23)17-14-4-3-5-15(14)20-21-17/h7-10,16H,1-6,11H2,(H,20,21)
• InChIKey: SXNPBCUGBWDKGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(4-fluorophenyl)piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(4-fluorophenyl)piperidine
• 别名: 3-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.905588
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5103562
• LogD (pH = 7.4): 3.5103598
• Log P: 3.51036
• 摩尔折射率: 87.7991 cm^3
• 极化性: 32.363403 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.26
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2