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

• ChemBase编号: 489538
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(c1scc(n1)C(C)C)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C17H22N4OS/c1-12(2)14-11-23-16(19-14)17(22)21-9-7-20(8-10-21)15-13(3)5-4-6-18-15/h4-6,11-12H,7-10H2,1-3H3
• InChIKey: RSZNEQLKSIZQBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1517656
• LogD (pH = 7.4): 3.1958475
• Log P: 3.3109145
• 摩尔折射率: 93.1547 cm^3
• 极化性: 34.653458 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: 2.0
• LOG S: -3.32
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3