3-(1-{[5-(methylcarbamoyl)furan-2-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 656120
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(oc(cc1)CN1CC(c2cc(C(=O)O)ccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-20-18(22)17-8-7-16(25-17)12-21-9-3-6-15(11-21)13-4-2-5-14(10-13)19(23)24/h2,4-5,7-8,10,15H,3,6,9,11-12H2,1H3,(H,20,22)(H,23,24)
• InChIKey: ZMKZQEPEAZCTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(methylcarbamoyl)furan-2-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{[5-(methylcarbamoyl)furan-2-yl]methyl}piperidin-3-yl)benzoic acid
• 别名: 3-[1-({5-[(methylamino)carbonyl]-2-furyl}methyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7894325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7521316
• LogD (pH = 7.4): -0.77848375
• Log P: -0.74834293
• 摩尔折射率: 94.809 cm^3
• 极化性: 35.582165 Å^3
• 极化表面积: 82.78 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: 2
• Log P: 1.83
• LOG S: -3.26
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5