5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 755339
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C17H19N3O3S/c1-11-3-2-4-13(9-11)24-12-5-7-20(8-6-12)16(21)14-15(17(22)23)19-10-18-14/h2-4,9-10,12H,5-8H2,1H3,(H,18,19)(H,22,23)
• InChIKey: BUEDZFFPCFSVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-({4-[(3-methylphenyl)thio]piperidin-1-yl}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3276727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14576352
• LogD (pH = 7.4): -1.2542369
• Log P: 1.4573687
• 摩尔折射率: 94.0658 cm^3
• 极化性: 35.23911 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.67
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4