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

• ChemBase编号: 461762
• 分子式: C20H21FN4OS
• 平均质量: 384.4703432
• 单一同位素质量: 384.14201053
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H21FN4OS/c21-17-5-3-15(4-6-17)10-19(26)24-8-1-2-16(11-24)20-22-7-9-25(20)12-18-13-27-14-23-18/h3-7,9,13-14,16H,1-2,8,10-12H2
• InChIKey: BFHMJDCVSKRKDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8716666
• LogD (pH = 7.4): 2.4868937
• Log P: 2.5127237
• 摩尔折射率: 102.4308 cm^3
• 极化性: 38.924095 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.44
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5