2-(5-acetylthiophen-3-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 836595
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: c1(scc(c1)CC(=O)N1CCC(Oc2cc(ccc2)C)CC1)C(=O)C
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H23NO3S/c1-14-4-3-5-18(10-14)24-17-6-8-21(9-7-17)20(23)12-16-11-19(15(2)22)25-13-16/h3-5,10-11,13,17H,6-9,12H2,1-2H3
• InChIKey: SEYAFYCSOKHJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]ethanone
• 别名: 1-(4-{2-[4-(3-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8875651
• LogD (pH = 7.4): 2.8875651
• Log P: 2.8875651
• 摩尔折射率: 99.2993 cm^3
• 极化性: 38.14071 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.47
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5