2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 535406
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(nc(cs1)C(=O)N)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)c1scc(n1)C(=O)N)C
• InChI: InChI=1S/C19H23N3O3S/c1-12(2)25-15-7-3-5-13(9-15)17(23)14-6-4-8-22(10-14)19-21-16(11-26-19)18(20)24/h3,5,7,9,11-12,14H,4,6,8,10H2,1-2H3,(H2,20,24)
• InChIKey: JSPOGTXQRVSGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.187539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2597911
• LogD (pH = 7.4): 3.259792
• Log P: 3.2597919
• 摩尔折射率: 101.5503 cm^3
• 极化性: 38.28921 Å^3
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.47
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 6