2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase编号: 378268
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H28N2O4S/c1-14(22)21-10-7-15(8-11-21)25-18-6-5-16(24-2)13-17(18)19(23)20-9-4-12-26-3/h5-6,13,15H,4,7-12H2,1-3H3,(H,20,23)
• InChIKey: OAWRWDOBCQLRPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[3-(methylsulfanyl)propyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxy-N-[3-(methylthio)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.72821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9941563
• LogD (pH = 7.4): 0.99415624
• Log P: 0.9941564
• 摩尔折射率: 104.5191 cm^3
• 极化性: 40.17444 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -4.06
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6