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

• ChemBase编号: 524619
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: c1(C(=O)C2CN(Cc3ncccc3)CCC2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C17H20N2OS/c1-13-7-10-21-17(13)16(20)14-5-4-9-19(11-14)12-15-6-2-3-8-18-15/h2-3,6-8,10,14H,4-5,9,11-12H2,1H3
• InChIKey: UKFSVMPQCDZPAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577691
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.010054
• LogD (pH = 7.4): 3.1168356
• Log P: 3.1880019
• 摩尔折射率: 85.8977 cm^3
• 极化性: 33.18455 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: -2.65
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4