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

• ChemBase编号: 749697
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)Cc1ncc[nH]1)C(=O)O
• InChI: InChI=1S/C16H18FN3O3/c17-12-2-1-3-13(10-12)23-16(15(21)22)4-8-20(9-5-16)11-14-18-6-7-19-14/h1-3,6-7,10H,4-5,8-9,11H2,(H,18,19)(H,21,22)
• InChIKey: QDMFKSMELVDLDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0110471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.53165
• LogD (pH = 7.4): -1.1302732
• Log P: -0.53693277
• 摩尔折射率: 81.2075 cm^3
• 极化性: 31.34487 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 1.63
• LOG S: -4.99
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5