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

• ChemBase编号: 586789
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2nc([nH]c2)CCCC)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H25N5O2/c1-2-3-4-15-19-11-14(20-15)12-21-8-5-17(6-9-21,16(23)24)22-10-7-18-13-22/h7,10-11,13H,2-6,8-9,12H2,1H3,(H,19,20)(H,23,24)
• InChIKey: GVWFUNRQDPSXQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0454016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3613948
• LogD (pH = 7.4): -0.7470924
• Log P: -0.7162043
• 摩尔折射率: 90.7998 cm^3
• 极化性: 35.054157 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: 0.53
• LOG S: -4.14
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 7