1-[(3-fluorophenyl)methyl]-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine

• ChemBase编号: 743243
• 分子式: C18H22FN3OS
• 平均质量: 347.4501832
• 单一同位素质量: 347.14676156
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3OS/c1-2-4-17-20-16(13-24-17)18(23)22-9-7-21(8-10-22)12-14-5-3-6-15(19)11-14/h3,5-6,11,13H,2,4,7-10,12H2,1H3
• InChIKey: MLCPUMMUAXZOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• 别名: 1-(3-fluorobenzyl)-4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.705991
• LogD (pH = 7.4): 3.2826972
• Log P: 3.2983453
• 摩尔折射率: 94.3139 cm^3
• 极化性: 35.673866 Å^3
• 极化表面积: 36.44 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: 1.89
• LOG S: -3.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5