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

• ChemBase编号: 485934
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H25N3O3S/c1-13(2)19-21-14(3)18(27-19)20(24)23-8-6-22(7-9-23)11-15-4-5-16-17(10-15)26-12-25-16/h4-5,10,13H,6-9,11-12H2,1-3H3
• InChIKey: BRHJNLJSXBXHRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.303118
• LogD (pH = 7.4): 2.7453446
• Log P: 2.7552536
• 摩尔折射率: 104.5855 cm^3
• 极化性: 40.244957 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.71
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4