1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 556084
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(CC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C19H22FN3O2/c1-15-21-10-14-23(15)19(18(24)25)8-12-22(13-9-19)11-2-3-16-4-6-17(20)7-5-16/h2-7,10,14H,8-9,11-13H2,1H3,(H,24,25)/b3-2+
• InChIKey: KZPOPIMFUYAUFD-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3614733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0745463
• LogD (pH = 7.4): -0.053368628
• Log P: -0.04330412
• 摩尔折射率: 95.0733 cm^3
• 极化性: 35.8815 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.76
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5