1-[2-(1H-imidazol-1-yl)propanoyl]-4-(4-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 685193
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccc(cc1)C)C(n1cncc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)C(=O)C(n1cncc1)C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-14-3-5-16(6-4-14)26-19(18(24)25)7-10-21(11-8-19)17(23)15(2)22-12-9-20-13-22/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3,(H,24,25)
• InChIKey: GLYUCIJEWVBJLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-1-yl)propanoyl]-4-(4-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(imidazol-1-yl)propanoyl]-4-(4-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[2-(1H-imidazol-1-yl)propanoyl]-4-(4-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6646914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79753983
• LogD (pH = 7.4): 0.03805943
• Log P: 0.82455766
• 摩尔折射率: 95.2534 cm^3
• 极化性: 36.779602 Å^3
• 极化表面积: 84.66 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: 1.9
• LOG S: -3.43
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5