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

• ChemBase编号: 712588
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(n(ccn1)CC)CN1CCC(C(=O)O)(Oc2c(F)cccc2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C18H22FN3O3/c1-2-22-12-9-20-16(22)13-21-10-7-18(8-11-21,17(23)24)25-15-6-4-3-5-14(15)19/h3-6,9,12H,2,7-8,10-11,13H2,1H3,(H,23,24)
• InChIKey: MNHINQHFKMWXBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.018152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17203785
• LogD (pH = 7.4): -0.68520766
• Log P: -0.17696577
• 摩尔折射率: 90.8528 cm^3
• 极化性: 34.92681 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.77
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6