1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(4-fluorophenoxymethyl)piperidine

• ChemBase编号: 455423
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H22FN3O2/c20-15-5-7-16(8-6-15)25-12-13-2-1-9-23(11-13)19(24)18-10-17(21-22-18)14-3-4-14/h5-8,10,13-14H,1-4,9,11-12H2,(H,21,22)
• InChIKey: HPYSJSRSRVMWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(4-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-(4-fluorophenoxymethyl)piperidine
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-[(4-fluorophenoxy)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.687239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7035432
• LogD (pH = 7.4): 2.7014782
• Log P: 2.7036605
• 摩尔折射率: 93.4052 cm^3
• 极化性: 34.979282 Å^3
• 极化表面积: 58.22 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: 2.04
• LOG S: -3.45
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5