2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 410455
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)C(Oc1cc2c(cc1)CCC2)(C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)CCC2)(C)C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C21H27N3O2/c1-21(2,26-18-7-6-15-4-3-5-17(15)14-18)20(25)24-12-8-16(9-13-24)19-22-10-11-23-19/h6-7,10-11,14,16H,3-5,8-9,12-13H2,1-2H3,(H,22,23)
• InChIKey: MKJCTBZFPNHVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: 1-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4492242
• LogD (pH = 7.4): 3.172233
• Log P: 3.21748
• 摩尔折射率: 101.5015 cm^3
• 极化性: 39.104443 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.17
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4