3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[2-(methylsulfanyl)ethyl]benzamide

• ChemBase编号: 349122
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)NCCSC
• Canonical SMILES: CSCCNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C
• InChI: InChI=1S/C17H26N2O3S/c1-19-9-6-14(7-10-19)22-15-5-4-13(12-16(15)21-2)17(20)18-8-11-23-3/h4-5,12,14H,6-11H2,1-3H3,(H,18,20)
• InChIKey: OKJDMJVXHHRSAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[2-(methylsulfanyl)ethyl]benzamide
• IUPAC传统名: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[2-(methylsulfanyl)ethyl]benzamide
• 别名: 3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]-N-[2-(methylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.693706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2789418
• LogD (pH = 7.4): 0.48058006
• Log P: 1.5513949
• 摩尔折射率: 95.5365 cm^3
• 极化性: 36.78986 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.59
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5