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

• ChemBase编号: 550764
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2nc([nH]c2)CCCC)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C18H27N5O2/c1-3-4-5-16-20-12-15(21-16)13-22-9-6-18(7-10-22,17(24)25)23-11-8-19-14(23)2/h8,11-12H,3-7,9-10,13H2,1-2H3,(H,20,21)(H,24,25)
• InChIKey: OFLFWXPLXJRPGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.140224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6899586
• LogD (pH = 7.4): -0.6725728
• Log P: -0.727374
• 摩尔折射率: 95.2405 cm^3
• 极化性: 36.814934 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -4.31
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 7