4-(3-fluorophenoxy)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 593756
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(n(ccn1)CCC)CN1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C19H24FN3O3/c1-2-9-23-12-8-21-17(23)14-22-10-6-19(7-11-22,18(24)25)26-16-5-3-4-15(20)13-16/h3-5,8,12-13H,2,6-7,9-11,14H2,1H3,(H,24,25)
• InChIKey: LEFOGQUYBMTBEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-[(1-propylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0156415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3294266
• LogD (pH = 7.4): -0.16559532
• Log P: 0.32326666
• 摩尔折射率: 95.3768 cm^3
• 极化性: 36.75812 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -6.41
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7