4-(naphthalen-2-yloxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 442006
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(CC1)Cc1ccncc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccncc1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H22N2O3/c25-21(26)22(27-20-6-5-18-3-1-2-4-19(18)15-20)9-13-24(14-10-22)16-17-7-11-23-12-8-17/h1-8,11-12,15H,9-10,13-14,16H2,(H,25,26)
• InChIKey: QLTVWVLXKFBIHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-yloxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(naphthalen-2-yloxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(2-naphthyloxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• 摩尔折射率: 103.0026 cm^3
• 极化性: 41.41106 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
• Acid pKa: 3.0986166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31340107
• LogD (pH = 7.4): 0.26500562
• Log P: 0.31602806

Provided by Chembridge

• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.3