1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 744928
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c1(nnc(o1)CN1CC(C(=O)O)(CCC1)CCOC)C1CC1
• Canonical SMILES: COCCC1(CCCN(C1)Cc1nnc(o1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H23N3O4/c1-21-8-6-15(14(19)20)5-2-7-18(10-15)9-12-16-17-13(22-12)11-3-4-11/h11H,2-10H2,1H3,(H,19,20)
• InChIKey: NIEQOEKDPRELAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.37
• LOG S: -3.84
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.3891795
• LogD (pH = 7.4): -2.535192
• Log P: -2.392661
• 摩尔折射率: 80.703 cm^3
• 极化性: 30.667072 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.3393857
• 质子受体: 6