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

• ChemBase编号: 650230
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(Cc2cnccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-24-16-6-2-3-7-17(16)25-19(18(22)23)8-11-21(12-9-19)14-15-5-4-10-20-13-15/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,22,23)
• InChIKey: XUHXLTBQPCCCRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2435074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8323244
• LogD (pH = 7.4): -0.9060464
• Log P: -0.8332686
• 摩尔折射率: 93.0156 cm^3
• 极化性: 36.42321 Å^3
• 极化表面积: 71.89 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: 1.74
• LOG S: -3.95
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6