2-(dimethyl-1,3-thiazol-5-yl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 449141
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(CC(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)Cc1sc(nc1C)C
• InChI: InChI=1S/C21H25N5OS/c1-15-19(28-16(2)24-15)12-20(27)25-9-5-18(6-10-25)21-23-8-11-26(21)14-17-4-3-7-22-13-17/h3-4,7-8,11,13,18H,5-6,9-10,12,14H2,1-2H3
• InChIKey: UKPSUGQMEPJIFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-[(2-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-4-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): 0.4712004
• LogD (pH = 7.4): 1.2709876
• Log P: 1.3018444
• 摩尔折射率: 109.55 cm^3
• 极化性: 41.86502 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: 1.21
• LOG S: -1.82
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5