2-(5-acetylthiophen-3-yl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 365217
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(scc(c1)CC(=O)N1CCC(CC1)CCn1nccc1)C(=O)C
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H23N3O2S/c1-14(22)17-11-16(13-24-17)12-18(23)20-8-3-15(4-9-20)5-10-21-7-2-6-19-21/h2,6-7,11,13,15H,3-5,8-10,12H2,1H3
• InChIKey: DQRKOQQGCNTHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[4-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)-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): 1.7867545
• LogD (pH = 7.4): 1.786889
• Log P: 1.7868907
• 摩尔折射率: 106.1943 cm^3
• 极化性: 36.12642 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.9
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6