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

• ChemBase编号: 459916
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CCc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)CCc1cccs1
• InChI: InChI=1S/C21H24N4OS/c26-20(6-5-19-4-2-14-27-19)24-12-1-3-18(16-24)21-23-11-13-25(21)15-17-7-9-22-10-8-17/h2,4,7-11,13-14,18H,1,3,5-6,12,15-16H2
• InChIKey: MECDUWOJZVUANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: 4-[(2-{1-[3-(2-thienyl)propanoyl]piperidin-3-yl}-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): 1.8538754
• LogD (pH = 7.4): 2.7378538
• Log P: 2.7695348
• 摩尔折射率: 107.0162 cm^3
• 极化性: 41.05309 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.47
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6