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

• ChemBase编号: 837957
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2sccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)CCc1cccs1
• InChI: InChI=1S/C21H24N4OS/c26-20(6-5-19-4-2-14-27-19)24-11-7-18(8-12-24)21-23-10-13-25(21)16-17-3-1-9-22-15-17/h1-4,9-10,13-15,18H,5-8,11-12,16H2
• InChIKey: BLWDWNHMNCDEQY-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}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: 3-[(2-{1-[3-(2-thienyl)propanoyl]piperidin-4-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): 1.7848634
• LogD (pH = 7.4): 2.5827942
• Log P: 2.6136272
• 摩尔折射率: 107.1702 cm^3
• 极化性: 41.054794 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: 2.06
• LOG S: -2.43
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6