3-{1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 738407
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H21N3O4/c25-20(19-7-6-18(28-19)13-23-10-8-22-14-23)24-9-2-5-17(12-24)15-3-1-4-16(11-15)21(26)27/h1,3-4,6-8,10-11,14,17H,2,5,9,12-13H2,(H,26,27)
• InChIKey: RRERNMBDKIZEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0400844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2591275
• LogD (pH = 7.4): 0.52813244
• Log P: 1.294063
• 摩尔折射率: 103.6271 cm^3
• 极化性: 38.639927 Å^3
• 极化表面积: 88.57 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.57
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5