4-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-chlorothiophen-2-yl)methyl]-3-methoxybenzamide

• ChemBase编号: 351938
• 分子式: C20H23ClN2O4S
• 平均质量: 422.92562
• 单一同位素质量: 422.10670591
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCc3sc(cc3)Cl)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C20H23ClN2O4S/c1-13(24)23-9-7-15(8-10-23)27-17-5-3-14(11-18(17)26-2)20(25)22-12-16-4-6-19(21)28-16/h3-6,11,15H,7-10,12H2,1-2H3,(H,22,25)
• InChIKey: XQSFOLVOZTUHIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.515417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.393315
• LogD (pH = 7.4): 2.3933153
• Log P: 2.3933153
• 摩尔折射率: 108.149 cm^3
• 极化性: 41.822647 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: 1.77
• LOG S: -5.08
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5