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

• ChemBase编号: 611571
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)CCC3)CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O
• InChI: InChI=1S/C20H23N3O3/c1-14-5-8-18(22-21-14)23-11-9-20(10-12-23,19(24)25)26-17-7-6-15-3-2-4-16(15)13-17/h5-8,13H,2-4,9-12H2,1H3,(H,24,25)
• InChIKey: XHDJCJCGYROYEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.95403636
• LogD (pH = 7.4): -0.39901358
• Log P: 1.8138914
• 摩尔折射率: 100.0878 cm^3
• 极化性: 37.205067 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
• Acid pKa: 3.4361868
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 2.82
• LOG S: -3.79
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1