3-[(1-acetylpiperidin-4-yl)oxy]-N,N-diethyl-4-methoxybenzamide

• ChemBase编号: 428875
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)OC1CCN(CC1)C(=O)C)OC)CC
• InChI: InChI=1S/C19H28N2O4/c1-5-20(6-2)19(23)15-7-8-17(24-4)18(13-15)25-16-9-11-21(12-10-16)14(3)22/h7-8,13,16H,5-6,9-12H2,1-4H3
• InChIKey: XUGMJGHQMYMIGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9232119
• LogD (pH = 7.4): 0.9232121
• Log P: 0.9232121
• 摩尔折射率: 97.0757 cm^3
• 极化性: 37.10941 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -1.62
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3