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

• ChemBase编号: 362797
• 分子式: C19H27ClN2O5
• 平均质量: 398.88108
• 单一同位素质量: 398.16084965
• SMILES: c1(C(=O)NCC(O)COCC)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: CCOCC(CNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C)O
• InChI: InChI=1S/C19H27ClN2O5/c1-3-26-12-15(24)11-21-19(25)17-10-14(20)4-5-18(17)27-16-6-8-22(9-7-16)13(2)23/h4-5,10,15-16,24H,3,6-9,11-12H2,1-2H3,(H,21,25)
• InChIKey: MUYDHXCQCFXYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(3-ethoxy-2-hydroxypropyl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(3-ethoxy-2-hydroxypropyl)benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-(3-ethoxy-2-hydroxypropyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.528071
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4271334
• LogD (pH = 7.4): 0.42713326
• Log P: 0.42713356
• 摩尔折射率: 102.778 cm^3
• 极化性: 39.687347 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.94
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6