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

• ChemBase编号: 692352
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C1(n2cncc2)(C(=O)O)CCN(CC1)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccc(c1)n1cccn1)n1ccnc1
• InChI: InChI=1S/C19H21N5O2/c25-18(26)19(23-12-8-20-15-23)5-10-22(11-6-19)14-16-3-1-4-17(13-16)24-9-2-7-21-24/h1-4,7-9,12-13,15H,5-6,10-11,14H2,(H,25,26)
• InChIKey: DMTCXSGPEDGVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[3-(1H-pyrazol-1-yl)benzyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.343135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5179634
• LogD (pH = 7.4): -1.0078022
• Log P: -1.007766
• 摩尔折射率: 98.4593 cm^3
• 极化性: 38.007378 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -5.04
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5