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

• ChemBase编号: 348599
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: c1(scc(c1)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)C(=O)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H30N2O3S/c1-16-11-20(28-3)7-8-21(16)24-23(27)9-6-18-5-4-10-25(13-18)14-19-12-22(17(2)26)29-15-19/h7-8,11-12,15,18H,4-6,9-10,13-14H2,1-3H3,(H,24,27)
• InChIKey: LIGPIGKMHAGGFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.648351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9990193
• LogD (pH = 7.4): 3.6230772
• Log P: 3.959458
• 摩尔折射率: 119.1561 cm^3
• 极化性: 45.17368 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: 3.29
• LOG S: -4.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7