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

• ChemBase编号: 763304
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H26N4OS/c1-13(2)18-21-15(4)17(25-18)19(24)23-10-8-22(9-11-23)12-16-14(3)6-5-7-20-16/h5-7,13H,8-12H2,1-4H3
• InChIKey: WIEXMCAEGFCKFX-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-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2569263
• LogD (pH = 7.4): 2.5049357
• Log P: 2.509241
• 摩尔折射率: 101.1807 cm^3
• 极化性: 38.62321 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.44
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4