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

• ChemBase编号: 383151
• 分子式: C22H25ClN2O4S
• 平均质量: 448.9629
• 单一同位素质量: 448.12235597
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(c(cc3)OC)Cl)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C22H25ClN2O4S/c1-14(26)20-10-16(13-30-20)22(28)25-9-3-4-15(12-25)5-8-21(27)24-17-6-7-19(29-2)18(23)11-17/h6-7,10-11,13,15H,3-5,8-9,12H2,1-2H3,(H,24,27)
• InChIKey: YHWSHZYRZXYUIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2619295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4066768
• LogD (pH = 7.4): 3.406677
• Log P: 3.406677
• 摩尔折射率: 119.2488 cm^3
• 极化性: 44.85243 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: -5.98
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6