4-{1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 343745
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(n(C2CC2)ccn1)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1nccn1C1CC1
• InChI: InChI=1S/C19H23N3O2/c23-19(24)15-5-3-14(4-6-15)16-2-1-10-21(12-16)13-18-20-9-11-22(18)17-7-8-17/h3-6,9,11,16-17H,1-2,7-8,10,12-13H2,(H,23,24)
• InChIKey: QILDKBDPHJYCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.1551776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.061284207
• LogD (pH = 7.4): -0.12450638
• Log P: -0.056242824
• 摩尔折射率: 92.9552 cm^3
• 极化性: 35.54064 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: 2.69
• LOG S: -3.87
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5