4-(2,3-dihydro-1H-inden-5-yloxy)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 382507
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)O)(Oc2cc3c(cc2)CCC3)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-2-24-15-16(13-22-24)14-23-10-8-21(9-11-23,20(25)26)27-19-7-6-17-4-3-5-18(17)12-19/h6-7,12-13,15H,2-5,8-11,14H2,1H3,(H,25,26)
• InChIKey: ORLNXONRLRJLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1433675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33721107
• LogD (pH = 7.4): 0.25240704
• Log P: 0.33556205
• 摩尔折射率: 115.2425 cm^3
• 极化性: 39.850315 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.53
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6