5-(4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxymethyl)furan-2-carboxylic acid

• ChemBase编号: 313566
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(oc(cc1)COc1ccc(CN2CC(N3CCCCC3)C2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)COc1ccc(cc1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C21H26N2O4/c24-21(25)20-9-8-19(27-20)15-26-18-6-4-16(5-7-18)12-22-13-17(14-22)23-10-2-1-3-11-23/h4-9,17H,1-3,10-15H2,(H,24,25)
• InChIKey: VQDCZQRHCQOEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxymethyl)furan-2-carboxylic acid
• IUPAC传统名: 5-(4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxymethyl)furan-2-carboxylic acid
• 别名: 5-({4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy}methyl)-2-furoic acid

理论计算性质

JChem

• Acid pKa: 3.1777534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1442855
• LogD (pH = 7.4): 0.12808251
• Log P: 0.14498147
• 摩尔折射率: 103.0634 cm^3
• 极化性: 39.80515 Å^3
• 极化表面积: 66.15 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: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.47
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7