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

• ChemBase编号: 396290
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCc3sc(cc3)C)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C21H26N2O4S/c1-14-4-6-18(28-14)13-22-21(25)16-5-7-19(20(12-16)26-3)27-17-8-10-23(11-9-17)15(2)24/h4-7,12,17H,8-11,13H2,1-3H3,(H,22,25)
• InChIKey: UPLZOBHDSSQREA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.554849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2691352
• LogD (pH = 7.4): 2.2691355
• Log P: 2.2691355
• 摩尔折射率: 109.2406 cm^3
• 极化性: 41.60937 Å^3
• 极化表面积: 67.87 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: 1.51
• LOG S: -4.89
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5