1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(pyridin-2-yl)piperazine

• ChemBase编号: 759628
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C17H22N4OS/c1-12(2)16-19-13(3)15(23-16)17(22)21-10-8-20(9-11-21)14-6-4-5-7-18-14/h4-7,12H,8-11H2,1-3H3
• InChIKey: LQGQNMWHYRMRCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(pyridin-2-yl)piperazine
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-(pyridin-2-yl)piperazine
• 别名: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8083619
• LogD (pH = 7.4): 2.6335158
• Log P: 2.6754525
• 摩尔折射率: 92.8611 cm^3
• 极化性: 34.64603 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 0.94
• LOG S: -2.41
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3