1-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 433041
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2sc(nc2C)C)CC1
• Canonical SMILES: Cc1sc(c(n1)C)CN1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C16H22N4O2S/c1-11-14(23-13(3)18-11)10-19-7-4-16(5-8-19,15(21)22)20-9-6-17-12(20)2/h6,9H,4-5,7-8,10H2,1-3H3,(H,21,22)
• InChIKey: CTXMILLBBZXBCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.639544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.88262
• LogD (pH = 7.4): -1.934401
• Log P: -1.8811603
• 摩尔折射率: 88.563 cm^3
• 极化性: 34.03994 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: 0.95
• LOG S: -4.52
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4