4-(2-methoxyphenoxy)-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 362094
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)C1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-20-11-7-15(8-12-20)21-13-9-19(10-14-21,18(22)23)25-17-6-4-3-5-16(17)24-2/h3-6,15H,7-14H2,1-2H3,(H,22,23)
• InChIKey: OSHCEFLOZABCEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1'-methyl-1,4'-bipiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1647053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9288576
• LogD (pH = 7.4): -1.4935665
• Log P: -1.3713851
• 摩尔折射率: 96.011 cm^3
• 极化性: 37.73552 Å^3
• 极化表面积: 62.24 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: 2.39
• LOG S: -5.85
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5