1-(3-cyclopropylpropanoyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 459306
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(C(=O)CCC2CC2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)C(=O)CCC1CC1)C(=O)O
• InChI: InChI=1S/C19H25NO5/c1-24-15-4-2-3-5-16(15)25-19(18(22)23)10-12-20(13-11-19)17(21)9-8-14-6-7-14/h2-5,14H,6-13H2,1H3,(H,22,23)
• InChIKey: AMZUJBIVUOEAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropylpropanoyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-cyclopropylpropanoyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(3-cyclopropylpropanoyl)-4-(2-methoxyphenoxy)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5387638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07628615
• LogD (pH = 7.4): -1.3327539
• Log P: 2.0307007
• 摩尔折射率: 91.4064 cm^3
• 极化性: 35.924763 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.98
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7