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

• ChemBase编号: 440412
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)Cc2nc(sc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)Cc1csc(n1)C
• InChI: InChI=1S/C20H23N5OS/c1-15-23-18(14-27-15)11-19(26)24-9-2-3-17(13-24)20-22-8-10-25(20)12-16-4-6-21-7-5-16/h4-8,10,14,17H,2-3,9,11-13H2,1H3
• InChIKey: SOIPSQJAJGZGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-[(2-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.662776
• LogD (pH = 7.4): 1.5480944
• Log P: 1.5797925
• 摩尔折射率: 104.6484 cm^3
• 极化性: 40.107002 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.36
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5