4-[(1-acetylpiperidin-4-yl)oxy]-N-(2,3-dihydro-1H-inden-2-yl)-3-methoxybenzamide

• ChemBase编号: 520311
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: C(=O)(NC1Cc2c(C1)cccc2)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N2O4/c1-16(27)26-11-9-21(10-12-26)30-22-8-7-19(15-23(22)29-2)24(28)25-20-13-17-5-3-4-6-18(17)14-20/h3-8,15,20-21H,9-14H2,1-2H3,(H,25,28)
• InChIKey: KHVBQHHEKVKKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-(2,3-dihydro-1H-inden-2-yl)-3-methoxybenzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-(2,3-dihydro-1H-inden-2-yl)-3-methoxybenzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-(2,3-dihydro-1H-inden-2-yl)-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.792831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0987098
• LogD (pH = 7.4): 2.09871
• Log P: 2.09871
• 摩尔折射率: 115.0292 cm^3
• 极化性: 44.115784 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.02
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4