4-(2,3-dihydro-1H-inden-5-yloxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 765311
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)CCC3)CCN(CC1)Cc1ccncc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccncc1)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H24N2O3/c24-20(25)21(26-19-5-4-17-2-1-3-18(17)14-19)8-12-23(13-9-21)15-16-6-10-22-11-7-16/h4-7,10-11,14H,1-3,8-9,12-13,15H2,(H,24,25)
• InChIKey: LCDRRWIWTYXYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0602312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33078313
• LogD (pH = 7.4): 0.28739712
• Log P: 0.33337864
• 摩尔折射率: 99.4336 cm^3
• 极化性: 38.534325 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: 3.04
• LOG S: -5.14
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5