1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 400508
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(Cc2onc(c2)C)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C21H22N2O4/c1-15-12-19(27-22-15)14-23-10-8-21(9-11-23,20(24)25)26-18-7-6-16-4-2-3-5-17(16)13-18/h2-7,12-13H,8-11,14H2,1H3,(H,24,25)
• InChIKey: WKBVOSGXSDKVAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(3-methylisoxazol-5-yl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5355039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.036973022
• LogD (pH = 7.4): -0.16135399
• Log P: -0.038646277
• 摩尔折射率: 101.0705 cm^3
• 极化性: 40.03578 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -6.47
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5