2-({2-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 607603
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)c2sc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H22N4OS/c1-15-7-8-18(26-15)20(25)24-11-4-5-16(13-24)19-22-10-12-23(19)14-17-6-2-3-9-21-17/h2-3,6-10,12,16H,4-5,11,13-14H2,1H3
• InChIKey: WMTMWDANTWRPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.331977
• LogD (pH = 7.4): 3.0447965
• Log P: 3.0721333
• 摩尔折射率: 102.7439 cm^3
• 极化性: 38.939163 Å^3
• 极化表面积: 51.02 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: 1.69
• LOG S: -2.02
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4