2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(oxan-3-ylmethyl)benzamide

• ChemBase编号: 592809
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: c1(C(=O)NCC2COCCC2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCC1CCCOC1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H27ClN2O4/c1-14(24)23-8-6-17(7-9-23)27-19-5-4-16(21)11-18(19)20(25)22-12-15-3-2-10-26-13-15/h4-5,11,15,17H,2-3,6-10,12-13H2,1H3,(H,22,25)
• InChIKey: ALMOFTKOPIPFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(oxan-3-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(oxan-3-ylmethyl)benzamide
• 别名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(tetrahydro-2H-pyran-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.699986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2109795
• LogD (pH = 7.4): 1.2109795
• Log P: 1.2109796
• 摩尔折射率: 104.2181 cm^3
• 极化性: 40.14225 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: 1.79
• LOG S: -3.61
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5