1-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 542756
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2sc(nc2C)C)CC1
• Canonical SMILES: Cc1sc(c(n1)C)CN1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C16H22N4O2S/c1-11-8-17-20(9-11)16(15(21)22)4-6-19(7-5-16)10-14-12(2)18-13(3)23-14/h8-9H,4-7,10H2,1-3H3,(H,21,22)
• InChIKey: DFNHFOAYOYIQFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.659866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3164742
• LogD (pH = 7.4): -1.3236885
• Log P: -1.3132485
• 摩尔折射率: 100.2154 cm^3
• 极化性: 34.034435 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.71
• LOG S: -5.17
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4