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

• ChemBase编号: 633163
• 分子式: C23H30N2O4S
• 平均质量: 430.5603
• 单一同位素质量: 430.19262845
• SMILES: c1(scc(c1)CN1CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1)C(=O)C
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2csc(c2)C(=O)C)cc(c1)OC
• InChI: InChI=1S/C23H30N2O4S/c1-16(26)22-9-18(15-30-22)14-25-8-4-5-17(13-25)6-7-23(27)24-19-10-20(28-2)12-21(11-19)29-3/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,24,27)
• InChIKey: IKPUNUXUXKUODR-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-(3,5-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-(3,5-dimethoxyphenyl)propanamide
• 别名: 3-{1-[(5-acetyl-3-thienyl)methyl]-3-piperidinyl}-N-(3,5-dimethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.421854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3279265
• LogD (pH = 7.4): 2.9519842
• Log P: 3.2883654
• 摩尔折射率: 120.5781 cm^3
• 极化性: 45.937996 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.59
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7