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

• ChemBase编号: 770182
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)CCC3)CCN(c2nccnc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1cnccn1)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H21N3O3/c23-18(24)19(25-16-5-4-14-2-1-3-15(14)12-16)6-10-22(11-7-19)17-13-20-8-9-21-17/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,23,24)
• InChIKey: WOOPRNOKVZSYBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.492677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5961914
• LogD (pH = 7.4): -0.77460355
• Log P: 2.4484696
• 摩尔折射率: 93.4761 cm^3
• 极化性: 35.43612 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.77
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4