4-(1H-imidazol-1-yl)-1-(1-phenylpiperidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 509877
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C1CCN(CC1)c1ccccc1)n1cncc1
• InChI: InChI=1S/C20H26N4O2/c25-19(26)20(24-15-10-21-16-24)8-13-23(14-9-20)18-6-11-22(12-7-18)17-4-2-1-3-5-17/h1-5,10,15-16,18H,6-9,11-14H2,(H,25,26)
• InChIKey: SSRLGKAKSFBZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-(1-phenylpiperidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-(1-phenylpiperidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1'-phenyl-1,4'-bipiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2658582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4604701
• LogD (pH = 7.4): -1.002539
• Log P: -0.9858755
• 摩尔折射率: 101.4346 cm^3
• 极化性: 38.713867 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 2.13
• LOG S: -5.67
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4