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

• ChemBase编号: 553665
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(NC(C1CC1)C)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NC(C1CC1)C
• InChI: InChI=1S/C20H28N2O4/c1-13(15-4-5-15)21-20(24)16-6-7-18(25-3)19(12-16)26-17-8-10-22(11-9-17)14(2)23/h6-7,12-13,15,17H,4-5,8-11H2,1-3H3,(H,21,24)
• InChIKey: AELZLGXRIMSMKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.807415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1830721
• LogD (pH = 7.4): 1.1830723
• Log P: 1.1830724
• 摩尔折射率: 99.0426 cm^3
• 极化性: 38.224915 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 0.68
• LOG S: -3.55
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5