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

• ChemBase编号: 696519
• 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(Cc2nc[nH]c2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)Cc1c[nH]cn1)C(=O)O
• InChI: InChI=1S/C16H18FN3O3/c17-12-2-1-3-14(8-12)23-16(15(21)22)4-6-20(7-5-16)10-13-9-18-11-19-13/h1-3,8-9,11H,4-7,10H2,(H,18,19)(H,21,22)
• InChIKey: GYWHCMFZSFEJCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0299234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8147741
• LogD (pH = 7.4): -1.1351264
• Log P: -0.81986636
• 摩尔折射率: 81.3583 cm^3
• 极化性: 31.344116 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: 1.13
• LOG S: -4.56
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5