3-(3-methylthiophene-2-carbonyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine

• ChemBase编号: 475712
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(C(=O)C2CN(CCCn3nccc3)CCC2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C17H23N3OS/c1-14-6-12-22-17(14)16(21)15-5-2-8-19(13-15)9-4-11-20-10-3-7-18-20/h3,6-7,10,12,15H,2,4-5,8-9,11,13H2,1H3
• InChIKey: CUHUIAOEPCPQNY-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)propyl]piperidine
• IUPAC传统名: 3-(3-methylthiophene-2-carbonyl)-1-[3-(pyrazol-1-yl)propyl]piperidine
• 别名: (3-methyl-2-thienyl){1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.58311
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.017698677
• LogD (pH = 7.4): 1.7698202
• Log P: 2.88927
• 摩尔折射率: 101.822 cm^3
• 极化性: 34.499966 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.07
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6