1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 588251
• 分子式: C21H22FN3OS
• 平均质量: 383.4822832
• 单一同位素质量: 383.14676156
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C21H22FN3OS/c1-14-8-10-27-21(14)20(26)16-3-2-9-25(12-16)13-17-11-23-24-19(17)15-4-6-18(22)7-5-15/h4-8,10-11,16H,2-3,9,12-13H2,1H3,(H,23,24)
• InChIKey: KYWNUPQZAQQQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: (1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 14.46646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4985244
• LogD (pH = 7.4): 4.2358437
• Log P: 4.804164
• 摩尔折射率: 107.2448 cm^3
• 极化性: 41.485874 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: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -4.31
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5