1-[(3-methylphenyl)methyl]-4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperazine

• ChemBase编号: 720319
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C19H25N3OS/c1-14(2)18-20-17(13-24-18)19(23)22-9-7-21(8-10-22)12-16-6-4-5-15(3)11-16/h4-6,11,13-14H,7-10,12H2,1-3H3
• InChIKey: DNHRFNXVEGQPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperazine
• IUPAC传统名: 1-(2-isopropyl-1,3-thiazole-4-carbonyl)-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4851592
• LogD (pH = 7.4): 3.6776197
• Log P: 3.7674823
• 摩尔折射率: 99.1122 cm^3
• 极化性: 37.752193 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.51
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4