3-[1-(5-acetylthiophene-2-carbonyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide

• ChemBase编号: 509543
• 分子式: C22H25ClN2O4S
• 平均质量: 448.9629
• 单一同位素质量: 448.12235597
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H25ClN2O4S/c1-14(26)19-8-9-20(30-19)22(28)25-11-3-4-15(13-25)5-10-21(27)24-16-6-7-18(29-2)17(23)12-16/h6-9,12,15H,3-5,10-11,13H2,1-2H3,(H,24,27)
• InChIKey: KOYHDHOKVNKUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
• IUPAC传统名: 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
• 别名: 3-{1-[(5-acetyl-2-thienyl)carbonyl]-3-piperidinyl}-N-(3-chloro-4-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.236272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5391164
• LogD (pH = 7.4): 3.5391164
• Log P: 3.5391164
• 摩尔折射率: 119.0329 cm^3
• 极化性: 44.857883 Å^3
• 极化表面积: 75.71 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: 2.97
• LOG S: -5.18
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6