3-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 612935
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: c1(C(=O)C2CN(Cc3cnccc3)CCC2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C17H20N2OS/c1-13-6-9-21-17(13)16(20)15-5-3-8-19(12-15)11-14-4-2-7-18-10-14/h2,4,6-7,9-10,15H,3,5,8,11-12H2,1H3
• InChIKey: VXKQQDKQKVJLPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}pyridine
• 别名: (3-methyl-2-thienyl)[1-(3-pyridinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.57848
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2037729
• LogD (pH = 7.4): 2.8016024
• Log P: 3.1065302
• 摩尔折射率: 86.4199 cm^3
• 极化性: 33.18371 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.31
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4