2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(2,2-dimethyloxan-4-yl)benzamide

• ChemBase编号: 455067
• 分子式: C21H29ClN2O4
• 平均质量: 408.91896
• 单一同位素质量: 408.1815851
• SMILES: c1(C(=O)NC2CC(OCC2)(C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC1CCOC(C1)(C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H29ClN2O4/c1-14(25)24-9-6-17(7-10-24)28-19-5-4-15(22)12-18(19)20(26)23-16-8-11-27-21(2,3)13-16/h4-5,12,16-17H,6-11,13H2,1-3H3,(H,23,26)
• InChIKey: YVBKIKUSCNLKCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(2,2-dimethyloxan-4-yl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(2,2-dimethyloxan-4-yl)benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.8096695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4059737
• LogD (pH = 7.4): 1.4059737
• Log P: 1.4059738
• 摩尔折射率: 108.5559 cm^3
• 极化性: 41.974823 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -4.83
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4