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

• ChemBase编号: 371279
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2nc(sc2)C)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)Cc1csc(n1)C
• InChI: InChI=1S/C20H23N5OS/c1-15-23-18(14-27-15)12-19(26)24-9-4-17(5-10-24)20-22-8-11-25(20)13-16-2-6-21-7-3-16/h2-3,6-8,11,14,17H,4-5,9-10,12-13H2,1H3
• InChIKey: RSSHGQRDVCWNIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[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-{4-[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-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): 0.4928492
• LogD (pH = 7.4): 1.3905808
• Log P: 1.4238851
• 摩尔折射率: 104.8024 cm^3
• 极化性: 40.10709 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: 0.75
• LOG S: -1.32
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5