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

• ChemBase编号: 350766
• 分子式: C21H25NO4S
• 平均质量: 387.4925
• 单一同位素质量: 387.15042929
• SMILES: c1(scc(c1)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)C(=O)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H25NO4S/c1-14(23)20-9-15(13-27-20)11-22-8-4-5-17(12-22)21(24)16-6-7-18(25-2)19(10-16)26-3/h6-7,9-10,13,17H,4-5,8,11-12H2,1-3H3
• InChIKey: KNZZZLQURLVMNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.903621
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8258688
• LogD (pH = 7.4): 2.973603
• Log P: 3.053086
• 摩尔折射率: 106.8648 cm^3
• 极化性: 41.109474 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: 3.25
• LOG S: -2.79
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5