4-(2,3-dihydro-1H-inden-5-yloxy)-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 648025
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc4c(cc3)CCC4)CC2)cc(ncn1)C
• Canonical SMILES: Cc1ncnc(c1)N1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O
• InChI: InChI=1S/C20H23N3O3/c1-14-11-18(22-13-21-14)23-9-7-20(8-10-23,19(24)25)26-17-6-5-15-3-2-4-16(15)12-17/h5-6,11-13H,2-4,7-10H2,1H3,(H,24,25)
• InChIKey: VDTZCDKREKIEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5449119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1481991
• LogD (pH = 7.4): 0.06896871
• Log P: 1.2289941
• 摩尔折射率: 99.0457 cm^3
• 极化性: 37.19534 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: 3.11
• LOG S: -4.04
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4