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

• ChemBase编号: 418539
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(n(ccn1)CCC)CN1CCC(C(=O)O)(Oc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)(Oc1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C19H24ClN3O3/c1-2-10-23-13-9-21-17(23)14-22-11-7-19(8-12-22,18(24)25)26-16-5-3-15(20)4-6-16/h3-6,9,13H,2,7-8,10-12,14H2,1H3,(H,24,25)
• InChIKey: YTNKKDUGOVLRHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0093944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76734936
• LogD (pH = 7.4): 0.293827
• Log P: 0.7602965
• 摩尔折射率: 99.9652 cm^3
• 极化性: 38.94444 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: 0.58
• LOG S: -4.52
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7