3-(3-fluorophenyl)-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 331423
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2cc(F)ccc2)sc(nc1C)C(C)C
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C18H20FN3O2S/c1-10(2)17-21-11(3)15(25-17)18(24)22-8-7-20-16(23)14(22)12-5-4-6-13(19)9-12/h4-6,9-10,14H,7-8H2,1-3H3,(H,20,23)
• InChIKey: KJUBQEYYNALURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.954116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3626974
• LogD (pH = 7.4): 2.3627489
• Log P: 2.3627505
• 摩尔折射率: 93.5647 cm^3
• 极化性: 35.340393 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.2
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3