1-[2-(benzyloxy)ethyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 511673
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(CC1)CCOCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CCOCc1ccccc1)n1ccnc1C
• InChI: InChI=1S/C19H25N3O3/c1-16-20-9-12-22(16)19(18(23)24)7-10-21(11-8-19)13-14-25-15-17-5-3-2-4-6-17/h2-6,9,12H,7-8,10-11,13-15H2,1H3,(H,23,24)
• InChIKey: PNXDIETWWIWDBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(benzyloxy)ethyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(benzyloxy)ethyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[2-(benzyloxy)ethyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.373185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9883418
• LogD (pH = 7.4): -1.0632344
• Log P: -1.0043101
• 摩尔折射率: 95.5818 cm^3
• 极化性: 37.074345 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -5.22
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7