1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 687527
• 分子式: C21H22FN3OS
• 平均质量: 383.4822832
• 单一同位素质量: 383.14676156
• SMILES: c1(C(=O)C2CN(Cc3c(n4nccc4)ccc(c3)F)CCC2)c(ccs1)C
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC(C1)C(=O)c1sccc1C)n1cccn1
• InChI: InChI=1S/C21H22FN3OS/c1-15-7-11-27-21(15)20(26)16-4-2-9-24(13-16)14-17-12-18(22)5-6-19(17)25-10-3-8-23-25/h3,5-8,10-12,16H,2,4,9,13-14H2,1H3
• InChIKey: NEFIMYJEACGIMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: {1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.578476
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5036635
• LogD (pH = 7.4): 4.164129
• Log P: 4.552723
• 摩尔折射率: 107.1549 cm^3
• 极化性: 40.81427 Å^3
• 极化表面积: 38.13 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: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -4.33
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5