1-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-(1H-pyrazol-5-yl)piperidine

• ChemBase编号: 683081
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(N1CC(c2[nH]ncc2)CCC1)C1(c2ccc(cc2)F)CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C20H24FN3O2/c21-17-5-3-16(4-6-17)20(8-12-26-13-9-20)19(25)24-11-1-2-15(14-24)18-7-10-22-23-18/h3-7,10,15H,1-2,8-9,11-14H2,(H,22,23)
• InChIKey: XERJCWUWGOMCCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-(1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-(2H-pyrazol-3-yl)piperidine
• 别名: 1-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-3-(1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 13.5488825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1294074
• LogD (pH = 7.4): 2.1295648
• Log P: 2.1295671
• 摩尔折射率: 98.1511 cm^3
• 极化性: 37.1053 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.86
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3