3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 851910
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(noc1C)CC1CCN(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-12-18-16(19-23-12)10-13-5-7-20(8-6-13)11-14-3-2-4-15(9-14)17(21)22/h2-4,9,13H,5-8,10-11H2,1H3,(H,21,22)
• InChIKey: QPHVKEAFSSSOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• 别名: 3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5434127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.500593
• LogD (pH = 7.4): -0.5147074
• Log P: -0.49847245
• 摩尔折射率: 87.9094 cm^3
• 极化性: 32.748814 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.99
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5