3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 597573
• 分子式: C15H24N2O4
• 平均质量: 296.36206
• 单一同位素质量: 296.17360726
• SMILES: C1(C(=O)O)(CN(Cc2onc(c2)C)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1onc(c1)C)C(=O)O
• InChI: InChI=1S/C15H24N2O4/c1-12-9-13(21-16-12)10-17-7-3-5-15(11-17,14(18)19)6-4-8-20-2/h9H,3-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: HMIVVWNUUKCHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[(3-methylisoxazol-5-yl)methyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6848903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5180598
• LogD (pH = 7.4): -1.5275993
• Log P: -1.5147383
• 摩尔折射率: 79.1225 cm^3
• 极化性: 30.381628 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -3.92
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7