3-{[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]methyl}benzoic acid

• ChemBase编号: 336251
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(C(=O)N2CCC(Cc3cc(C(=O)O)ccc3)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c23-19(17-18(15-4-5-15)26-12-21-17)22-8-6-13(7-9-22)10-14-2-1-3-16(11-14)20(24)25/h1-3,11-13,15H,4-10H2,(H,24,25)
• InChIKey: KNMGQILOENIZOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]methyl}benzoic acid
• 别名: 3-({1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0694923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1527627
• LogD (pH = 7.4): -0.5222142
• Log P: 2.5956514
• 摩尔折射率: 96.2531 cm^3
• 极化性: 36.077538 Å^3
• 极化表面积: 83.64 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: 2.06
• LOG S: -3.54
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5