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

• ChemBase编号: 565520
• 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(Cc4cnccc4)ccn3)CC2)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H22N4OS/c1-15-11-18(14-26-15)20(25)23-8-4-17(5-9-23)19-22-7-10-24(19)13-16-3-2-6-21-12-16/h2-3,6-7,10-12,14,17H,4-5,8-9,13H2,1H3
• InChIKey: JPKFKZQDRJCXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(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): 1.8735508
• LogD (pH = 7.4): 2.6714816
• Log P: 2.7023146
• 摩尔折射率: 103.636 cm^3
• 极化性: 38.93292 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