N-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-3-yl}acetamide

• ChemBase编号: 838205
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CC(NC(=O)C)CCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCC(C1)NC(=O)C
• InChI: InChI=1S/C18H26N2O2/c1-13(21)19-17-7-4-8-20(12-17)11-16-9-14-5-3-6-15(14)10-18(16)22-2/h9-10,17H,3-8,11-12H2,1-2H3,(H,19,21)
• InChIKey: XIBIDGBXBRJVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-3-yl}acetamide
• IUPAC传统名: N-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-3-yl}acetamide
• 别名: N-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.790329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09234532
• LogD (pH = 7.4): 1.7911179
• Log P: 2.2520843
• 摩尔折射率: 88.5499 cm^3
• 极化性: 34.21958 Å^3
• 极化表面积: 41.57 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: 2.11
• LOG S: -3.21
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4