2-[1-(5-methyl-4-phenylthiophene-3-carbonyl)pyrrolidin-2-yl]pyridine

• ChemBase编号: 395247
• 分子式: C21H20N2OS
• 平均质量: 348.4613
• 单一同位素质量: 348.12963427
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)c(c(sc1)C)c1ccccc1
• Canonical SMILES: Cc1scc(c1c1ccccc1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H20N2OS/c1-15-20(16-8-3-2-4-9-16)17(14-25-15)21(24)23-13-7-11-19(23)18-10-5-6-12-22-18/h2-6,8-10,12,14,19H,7,11,13H2,1H3
• InChIKey: PSEFSEWLHISUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-methyl-4-phenylthiophene-3-carbonyl)pyrrolidin-2-yl]pyridine
• IUPAC传统名: 2-[1-(5-methyl-4-phenylthiophene-3-carbonyl)pyrrolidin-2-yl]pyridine
• 别名: 2-{1-[(5-methyl-4-phenyl-3-thienyl)carbonyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• Log P: 4.5507927
• 摩尔折射率: 101.4479 cm^3
• 极化性: 39.87882 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.53653
• LogD (pH = 7.4): 4.55061

Provided by Chembridge

• Log P: 2.99
• LOG S: -2.99
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0