3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 704558
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: s1c(ccc1C)CNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C20H26N2O3S/c1-14-4-6-17(26-14)13-21-20(23)15-5-7-18(19(12-15)24-3)25-16-8-10-22(2)11-9-16/h4-7,12,16H,8-11,13H2,1-3H3,(H,21,23)
• InChIKey: LRMZNLJWHGCZDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[(5-methylthiophen-2-yl)methyl]benzamide
• 别名: 3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.554851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21203013
• LogD (pH = 7.4): 1.971572
• Log P: 3.042241
• 摩尔折射率: 104.9694 cm^3
• 极化性: 40.055866 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.66
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5