2-(dimethylamino)-2-(2-fluorophenyl)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 376125
• 分子式: C19H25FN4OS
• 平均质量: 376.4914032
• 单一同位素质量: 376.17331066
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCN(CC1)Cc1csc(n1)C)C
• InChI: InChI=1S/C19H25FN4OS/c1-14-21-15(13-26-14)12-23-8-10-24(11-9-23)19(25)18(22(2)3)16-6-4-5-7-17(16)20/h4-7,13,18H,8-12H2,1-3H3
• InChIKey: HJUWEDUHYOLLDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethanone
• 别名: (1-(2-fluorophenyl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-2-oxoethyl)dimethylamine

理论计算性质

JChem

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8175928
• LogD (pH = 7.4): 1.7855072
• Log P: 1.8226157
• 摩尔折射率: 102.0522 cm^3
• 极化性: 39.23111 Å^3

Provided by Chembridge

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.76