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

• ChemBase编号: 717305
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(nonc1C)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1nonc1C
• InChI: InChI=1S/C16H19N3O3/c1-11-15(18-22-17-11)10-19-8-2-3-14(9-19)12-4-6-13(7-5-12)16(20)21/h4-7,14H,2-3,8-10H2,1H3,(H,20,21)
• InChIKey: OIRQBKPWJHGCEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9162507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97228205
• LogD (pH = 7.4): -1.0664032
• Log P: -0.9692001
• 摩尔折射率: 83.0054 cm^3
• 极化性: 30.9207 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.04
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4