4-(2-methyl-1H-imidazol-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 631148
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2c(ccs2)C)CC1
• Canonical SMILES: Cc1ccsc1CN1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C16H21N3O2S/c1-12-3-10-22-14(12)11-18-7-4-16(5-8-18,15(20)21)19-9-6-17-13(19)2/h3,6,9-10H,4-5,7-8,11H2,1-2H3,(H,20,21)
• InChIKey: NGSVJDIMMDUHEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.991469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5561907
• LogD (pH = 7.4): -0.67769796
• Log P: -0.605663
• 摩尔折射率: 86.4694 cm^3
• 极化性: 33.132404 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: 1.74
• LOG S: -5.08
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4