3-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 525558
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(ccn1)CCC)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H25N3O2/c1-2-9-22-11-8-20-18(22)14-21-10-4-7-17(13-21)15-5-3-6-16(12-15)19(23)24/h3,5-6,8,11-12,17H,2,4,7,9-10,13-14H2,1H3,(H,23,24)
• InChIKey: IXEUJIFOJUEEJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5088172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38354668
• LogD (pH = 7.4): 0.29720956
• Log P: 0.38685653
• 摩尔折射率: 95.0166 cm^3
• 极化性: 36.26827 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.48
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6