4-(1H-imidazol-1-yl)-1-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 832776
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(ccn1)CN1CCC(n2cncc2)(C(=O)O)CC1)c1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccnn1c1ccccc1)n1cncc1
• InChI: InChI=1S/C19H21N5O2/c25-18(26)19(23-13-10-20-15-23)7-11-22(12-8-19)14-17-6-9-21-24(17)16-4-2-1-3-5-16/h1-6,9-10,13,15H,7-8,11-12,14H2,(H,25,26)
• InChIKey: LNIQEKJFUOCJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

Provided by Chembridge

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

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.0625775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3835698
• LogD (pH = 7.4): -0.73747784
• Log P: -0.7545287
• 摩尔折射率: 98.3368 cm^3
• 极化性: 38.00805 Å^3
• 极化表面积: 76.18 Å^2