1-{4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}piperidine-3-carboxylic acid

• ChemBase编号: 713187
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2c(nc[nH]2)C)n(c2ccc(N3CC(C(=O)O)CCC3)cc2)ccn1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(cc1)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-17(22-12-21-13)18-20-8-10-24(18)16-6-4-15(5-7-16)23-9-2-3-14(11-23)19(25)26/h4-8,10,12,14H,2-3,9,11H2,1H3,(H,21,22)(H,25,26)
• InChIKey: KTIYBTNTTODQNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5208905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20300154
• LogD (pH = 7.4): -0.40806046
• Log P: -0.012930295
• 摩尔折射率: 119.1883 cm^3
• 极化性: 38.220135 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 3.0
• LOG S: -3.93
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4