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

• ChemBase编号: 400280
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(nonc1C)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1nonc1C
• InChI: InChI=1S/C16H19N3O3/c1-11-15(18-22-17-11)10-19-7-3-6-14(9-19)12-4-2-5-13(8-12)16(20)21/h2,4-5,8,14H,3,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: BYIRYXMMFFMIMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7759078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97916394
• LogD (pH = 7.4): -1.0829952
• Log P: -0.9781316
• 摩尔折射率: 83.0054 cm^3
• 极化性: 30.920603 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