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

• ChemBase编号: 760725
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1ccccc1OC1(CCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-15-5-2-3-7-17(15)24-19(18(22)23)8-11-21(12-9-19)14-16-6-4-10-20-13-16/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,22,23)
• InChIKey: PKAVKIRSEIKGSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3696456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16081724
• LogD (pH = 7.4): -0.21969213
• Log P: -0.16081837
• 摩尔折射率: 91.5936 cm^3
• 极化性: 35.660583 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