4-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 658288
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(c(CN2CC(c3ccc(C(=O)O)cc3)CCC2)cnc1)C1CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1cncn1C1CC1
• InChI: InChI=1S/C19H23N3O2/c23-19(24)15-5-3-14(4-6-15)16-2-1-9-21(11-16)12-18-10-20-13-22(18)17-7-8-17/h3-6,10,13,16-17H,1-2,7-9,11-12H2,(H,23,24)
• InChIKey: XKHPRUCJPQVZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(3-cyclopropylimidazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9125066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42109796
• LogD (pH = 7.4): -0.21436878
• Log P: -0.21225083
• 摩尔折射率: 93.5057 cm^3
• 极化性: 35.539803 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: 1.87
• LOG S: -3.17
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5