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

• ChemBase编号: 521065
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCCSC)cc2)OC)CC1
• Canonical SMILES: CSCCNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H26N2O4S/c1-13(21)20-9-6-15(7-10-20)24-16-5-4-14(12-17(16)23-2)18(22)19-8-11-25-3/h4-5,12,15H,6-11H2,1-3H3,(H,19,22)
• InChIKey: VRHFUHKQVRLKHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.693705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77828896
• LogD (pH = 7.4): 0.7782892
• Log P: 0.77828926
• 摩尔折射率: 99.8077 cm^3
• 极化性: 38.338734 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.8
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5