1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 318176
• 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)Cc2sccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)Cc1cccs1
• InChI: InChI=1S/C20H22N4OS/c25-19(13-18-4-2-12-26-18)23-9-5-17(6-10-23)20-22-8-11-24(20)15-16-3-1-7-21-14-16/h1-4,7-8,11-12,14,17H,5-6,9-10,13,15H2
• InChIKey: RISDFXCOZBWOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethanone
• 别名: 3-({2-[1-(2-thienylacetyl)-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): 1.3402948
• LogD (pH = 7.4): 2.1382256
• Log P: 2.1690586
• 摩尔折射率: 102.4152 cm^3
• 极化性: 39.214874 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.89
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5