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

• ChemBase编号: 317813
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H26N2O4S/c1-15(25)19-7-8-20(29-19)22(27)24-12-10-16(11-13-24)6-9-21(26)23-17-4-3-5-18(14-17)28-2/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,23,26)
• InChIKey: OBNZBEYJKWRWKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.733853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.857118
• LogD (pH = 7.4): 2.857118
• Log P: 2.857118
• 摩尔折射率: 114.3051 cm^3
• 极化性: 42.928116 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: 2.29
• LOG S: -5.28
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6