2-({2-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 361326
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ncccc3)CC2)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H22N4OS/c1-15-12-17(14-26-15)20(25)23-9-5-16(6-10-23)19-22-8-11-24(19)13-18-4-2-3-7-21-18/h2-4,7-8,11-12,14,16H,5-6,9-10,13H2,1H3
• InChIKey: DNQZTLUSZYDBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(5-methyl-3-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): 2.029633
• LogD (pH = 7.4): 2.7548852
• Log P: 2.7837865
• 摩尔折射率: 103.1138 cm^3
• 极化性: 38.93379 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: 1.44
• LOG S: -1.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4