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

• ChemBase编号: 498001
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)C(Oc2cc3c(cc2)CCC3)(C)C)CC1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)CCC2)(C)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C22H29N3O2/c1-22(2,27-19-8-7-16-5-4-6-18(16)15-19)21(26)25-12-9-17(10-13-25)20-23-11-14-24(20)3/h7-8,11,14-15,17H,4-6,9-10,12-13H2,1-3H3
• InChIKey: YJBDWLMXPOHNSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.745266
• LogD (pH = 7.4): 3.4085226
• Log P: 3.441156
• 摩尔折射率: 106.3982 cm^3
• 极化性: 40.864834 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.04
• LOG S: -4.48
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4