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

• ChemBase编号: 677375
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H22N4OS/c1-15-6-11-26-18(15)20(25)24-9-3-5-17(14-24)19-22-8-10-23(19)13-16-4-2-7-21-12-16/h2,4,6-8,10-12,17H,3,5,9,13-14H2,1H3
• InChIKey: DCQGRPMYWZRBKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(3-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): 2.0434024
• LogD (pH = 7.4): 2.828992
• Log P: 2.858222
• 摩尔折射率: 103.251 cm^3
• 极化性: 38.9346 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