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

• ChemBase编号: 724709
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: C(=O)(NC1c2c(CC1)cccc2)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C24H28N2O4/c1-16(27)26-13-11-19(12-14-26)30-23-15-18(8-10-22(23)29-2)24(28)25-21-9-7-17-5-3-4-6-20(17)21/h3-6,8,10,15,19,21H,7,9,11-14H2,1-2H3,(H,25,28)
• InChIKey: HGSSSKHGSWTSKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.770107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2546172
• LogD (pH = 7.4): 2.2546175
• Log P: 2.2546175
• 摩尔折射率: 114.8752 cm^3
• 极化性: 44.113503 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: 1.78
• LOG S: -4.61
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4