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

• ChemBase编号: 530205
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(scc(c1)CC(=O)N1CCC(CC1)OCc1cnccc1)C(=O)C
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H22N2O3S/c1-14(22)18-9-16(13-25-18)10-19(23)21-7-4-17(5-8-21)24-12-15-3-2-6-20-11-15/h2-3,6,9,11,13,17H,4-5,7-8,10,12H2,1H3
• InChIKey: ACTAARLIBJCEPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1297702
• LogD (pH = 7.4): 1.189094
• Log P: 1.1899194
• 摩尔折射率: 97.2051 cm^3
• 极化性: 37.345127 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.55
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6