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

• ChemBase编号: 551162
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(noc1C(C)C)N1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CC(c1onc(n1)N1CCC(CC1)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)16-19-18(20-24-16)21-8-6-13(7-9-21)10-14-4-3-5-15(11-14)17(22)23/h3-5,11-13H,6-10H2,1-2H3,(H,22,23)
• InChIKey: SQKBEKWZUWOULA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.069523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7351396
• LogD (pH = 7.4): 1.0601639
• Log P: 4.178029
• 摩尔折射率: 93.3336 cm^3
• 极化性: 34.2061 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.05
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5