4-(2-methyl-1H-imidazol-1-yl)-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 329830
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2nc(cs2)C(C)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1scc(n1)C(C)C)n1ccnc1C
• InChI: InChI=1S/C17H24N4O2S/c1-12(2)14-11-24-15(19-14)10-20-7-4-17(5-8-20,16(22)23)21-9-6-18-13(21)3/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H,22,23)
• InChIKey: WKGLMUPNNPXYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4407847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5104347
• LogD (pH = 7.4): -0.29127204
• Log P: -0.40799138
• 摩尔折射率: 92.8666 cm^3
• 极化性: 35.95249 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.98
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5