4-(4-methylphenoxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 743119
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C1(C(=O)O)(Oc2ccc(cc2)C)CCN(CC1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-15-2-4-17(5-3-15)24-19(18(22)23)8-12-21(13-9-19)14-16-6-10-20-11-7-16/h2-7,10-11H,8-9,12-14H2,1H3,(H,22,23)
• InChIKey: SJSNMSCQNZULGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0467234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16346997
• LogD (pH = 7.4): -0.20798118
• Log P: -0.16096546
• 摩尔折射率: 91.5936 cm^3
• 极化性: 35.65883 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.37
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5