4-(2-methyl-1H-imidazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 831339
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2sccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccs1)n1ccnc1C
• InChI: InChI=1S/C15H19N3O2S/c1-12-16-6-9-18(12)15(14(19)20)4-7-17(8-5-15)11-13-3-2-10-21-13/h2-3,6,9-10H,4-5,7-8,11H2,1H3,(H,19,20)
• InChIKey: FYBPHJANYGUWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-(2-thienylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8528216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0275683
• LogD (pH = 7.4): -1.1006103
• Log P: -1.043162
• 摩尔折射率: 81.4282 cm^3
• 极化性: 31.379414 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.28
• LOG S: -4.59
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4