4-(3-fluorophenoxy)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 469507
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(c(nc[nH]1)C)CN1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)Cc1[nH]cnc1C)C(=O)O
• InChI: InChI=1S/C17H20FN3O3/c1-12-15(20-11-19-12)10-21-7-5-17(6-8-21,16(22)23)24-14-4-2-3-13(18)9-14/h2-4,9,11H,5-8,10H2,1H3,(H,19,20)(H,22,23)
• InChIKey: UPKIBWVTQUUJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1762512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3566381
• LogD (pH = 7.4): -1.1590561
• Log P: -1.0946963
• 摩尔折射率: 86.3495 cm^3
• 极化性: 33.100502 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: 1.59
• LOG S: -5.06
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5