2-{4-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]piperidin-1-yl}acetic acid

• ChemBase编号: 654531
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(cnc1c1ccccc1)C1CCN(CC(=O)O)CC1)c1n(ccn1)C
• Canonical SMILES: OC(=O)CN1CCC(CC1)n1cnc(c1c1nccn1C)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-23-12-9-21-20(23)19-18(15-5-3-2-4-6-15)22-14-25(19)16-7-10-24(11-8-16)13-17(26)27/h2-6,9,12,14,16H,7-8,10-11,13H2,1H3,(H,26,27)
• InChIKey: FUCILRUBIJSARB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]piperidin-1-yl}acetic acid
• IUPAC传统名: {4-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]piperidin-1-yl}acetic acid
• 别名: [4-(1-methyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)-1-piperidinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.6302238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3566564
• LogD (pH = 7.4): -1.0701743
• Log P: -1.0708426
• 摩尔折射率: 113.04 cm^3
• 极化性: 41.056355 Å^3
• 极化表面积: 76.18 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -6.19
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5