1-(1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}piperidin-3-yl)-2-phenylethan-1-one

• ChemBase编号: 443195
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H25N3O2S/c1-22(2)13-19-21-17(14-26-19)20(25)23-10-6-9-16(12-23)18(24)11-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3
• InChIKey: NNXHBYJTYMPNRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}piperidin-3-yl)-2-phenylethan-1-one
• IUPAC传统名: 1-(1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}piperidin-3-yl)-2-phenylethanone
• 别名: 1-[1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-3-piperidinyl]-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.395791
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4218323
• LogD (pH = 7.4): 2.717979
• Log P: 2.723428
• 摩尔折射率: 104.1368 cm^3
• 极化性: 39.83395 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.12
• LOG S: -2.87
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6