4-(2-methoxyphenoxy)-1-methylpiperidine-4-carboxylic acid

• ChemBase编号: 443797
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(CC1)C
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C14H19NO4/c1-15-9-7-14(8-10-15,13(16)17)19-12-6-4-3-5-11(12)18-2/h3-6H,7-10H2,1-2H3,(H,16,17)
• InChIKey: RXXJFEZIYXXTQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-methylpiperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-methylpiperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-methylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1888745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3403481
• LogD (pH = 7.4): -1.3644788
• Log P: -1.3398895
• 摩尔折射率: 70.5599 cm^3
• 极化性: 27.743046 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.74
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4