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

• ChemBase编号: 327539
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: c1(C(=O)C2CN(Cc3cc(n4nccc4)ccc3)CCC2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H23N3OS/c1-16-8-12-26-21(16)20(25)18-6-3-10-23(15-18)14-17-5-2-7-19(13-17)24-11-4-9-22-24/h2,4-5,7-9,11-13,18H,3,6,10,14-15H2,1H3
• InChIKey: VKIASFLWSXDLFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.578492
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9500622
• LogD (pH = 7.4): 3.7134092
• Log P: 4.410021
• 摩尔折射率: 106.9385 cm^3
• 极化性: 41.166157 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: 4.46
• LOG S: -4.42
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5