2-({2-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 620109
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2sc(cc2)C)CC1)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H22N4OS/c1-15-5-6-18(26-15)20(25)23-11-7-16(8-12-23)19-22-10-13-24(19)14-17-4-2-3-9-21-17/h2-6,9-10,13,16H,7-8,11-12,14H2,1H3
• InChIKey: CQWDUJDEDVNJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(5-methyl-2-thienyl)carbonyl]-4-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): 2.1620724
• LogD (pH = 7.4): 2.8873248
• Log P: 2.916226
• 摩尔折射率: 102.8979 cm^3
• 极化性: 38.939255 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: 1.64
• LOG S: -1.97
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4