3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 536838
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: c1(scc(c1)CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1)C(=O)C
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H28N2O3S/c1-16(25)21-12-18(15-28-21)14-24-10-8-17(9-11-24)6-7-22(26)23-19-4-3-5-20(13-19)27-2/h3-5,12-13,15,17H,6-11,14H2,1-2H3,(H,23,26)
• InChIKey: ORGHIMXMVVRKPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2519664
• LogD (pH = 7.4): 2.936577
• Log P: 3.368083
• 摩尔折射率: 114.1919 cm^3
• 极化性: 43.410328 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.14
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7