4-(1H-imidazol-1-yl)-1-(1H-indol-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 589684
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1c[nH]c2c1cccc2)n1cncc1
• InChI: InChI=1S/C18H20N4O2/c23-17(24)18(22-10-7-19-13-22)5-8-21(9-6-18)12-14-11-20-16-4-2-1-3-15(14)16/h1-4,7,10-11,13,20H,5-6,8-9,12H2,(H,23,24)
• InChIKey: PBHRPNSIWBQKPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4177315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.534189
• LogD (pH = 7.4): -1.0655402
• Log P: -1.0535661
• 摩尔折射率: 91.1841 cm^3
• 极化性: 36.132565 Å^3
• 极化表面积: 74.15 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: 2
• Log P: 1.45
• LOG S: -4.87
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4