3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 784531
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(Cc2ccc(F)cc2)CCC1)C)C
• Canonical SMILES: Fc1ccc(cc1)CC1CCCN(C1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H26FN3O/c1-14-15(2)22-23-19(14)9-10-20(25)24-11-3-4-17(13-24)12-16-5-7-18(21)8-6-16/h5-8,17H,3-4,9-13H2,1-2H3,(H,22,23)
• InChIKey: BGWWWSSEYZHDBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-(4-fluorobenzyl)piperidine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5232294
• LogD (pH = 7.4): 3.5234654
• Log P: 3.5234685
• 摩尔折射率: 98.5627 cm^3
• 极化性: 36.964363 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.12
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5