3-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 570326
• 分子式: C24H30N2O4S
• 平均质量: 442.571
• 单一同位素质量: 442.19262845
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C24H30N2O4S/c1-16-11-20(30-3)7-8-21(16)25-23(28)9-6-18-5-4-10-26(14-18)24(29)13-19-12-22(17(2)27)31-15-19/h7-8,11-12,15,18H,4-6,9-10,13-14H2,1-3H3,(H,25,28)
• InChIKey: CWTTZQHLDYGUNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.652599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2962189
• LogD (pH = 7.4): 3.296219
• Log P: 3.296219
• 摩尔折射率: 123.5366 cm^3
• 极化性: 46.71735 Å^3
• 极化表面积: 75.71 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: 3.85
• LOG S: -5.59
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7