1-(1H-imidazol-2-ylmethyl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase编号: 833789
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c([nH]cc1)CN1CCC(C(=O)O)(CC1)CCCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H25N3O2/c23-18(24)19(8-4-7-16-5-2-1-3-6-16)9-13-22(14-10-19)15-17-20-11-12-21-17/h1-3,5-6,11-12H,4,7-10,13-15H2,(H,20,21)(H,23,24)
• InChIKey: UCRFMPOATQZTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• 别名: 1-(1H-imidazol-2-ylmethyl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6923926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6342458
• LogD (pH = 7.4): 0.41853455
• Log P: 0.6298078
• 摩尔折射率: 93.6634 cm^3
• 极化性: 36.381653 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -6.14
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7