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

• ChemBase编号: 424620
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H26N2O4S/c1-13(21)20-9-6-14(7-10-20)24-17-5-4-15(23-2)12-16(17)18(22)19-8-11-25-3/h4-5,12,14H,6-11H2,1-3H3,(H,19,22)
• InChIKey: FBJZRHBLZMMKDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.5
• LOG S: -3.66
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 99.8077 cm^3
• 极化性: 38.33902 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.71725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77828914
• LogD (pH = 7.4): 0.7782891
• Log P: 0.77828926