4-(2-methoxyphenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 627004
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(CC2COCC2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)CC1COCC1)C(=O)O
• InChI: InChI=1S/C18H25NO5/c1-22-15-4-2-3-5-16(15)24-18(17(20)21)7-9-19(10-8-18)12-14-6-11-23-13-14/h2-5,14H,6-13H2,1H3,(H,20,21)
• InChIKey: DGSLKBHKZAGNLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-(tetrahydrofuran-3-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2338183
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3229959
• LogD (pH = 7.4): -1.3243968
• Log P: -1.3217574
• 摩尔折射率: 89.1536 cm^3
• 极化性: 35.082066 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.25
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6