1-(4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 507642
• 分子式: C21H25NO4S
• 平均质量: 387.4925
• 单一同位素质量: 387.15042929
• SMILES: c1(C(=O)C2CN(Cc3cc(sc3)C(=O)C)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H25NO4S/c1-14(23)20-9-15(13-27-20)11-22-8-4-5-16(12-22)21(24)18-7-6-17(25-2)10-19(18)26-3/h6-7,9-10,13,16H,4-5,8,11-12H2,1-3H3
• InChIKey: LHVDLMSCLZRPAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(2,4-dimethoxybenzoyl)-1-piperidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.892274
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9652277
• LogD (pH = 7.4): 2.9954095
• Log P: 3.053086
• 摩尔折射率: 106.8648 cm^3
• 极化性: 41.109894 Å^3
• 极化表面积: 55.84 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: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -2.74
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5