3-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 821031
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCOCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H28N2O4S/c1-15(23)18-11-17(14-27-18)12-20(25)22-6-2-3-16(13-22)4-5-19(24)21-7-9-26-10-8-21/h11,14,16H,2-10,12-13H2,1H3
• InChIKey: YGQIJFJNAHHEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 1-[4-(2-{3-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}-2-oxoethyl)-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): 0.9280758
• LogD (pH = 7.4): 0.9280761
• Log P: 0.9280761
• 摩尔折射率: 104.445 cm^3
• 极化性: 40.220505 Å^3
• 极化表面积: 66.92 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: 1.95
• LOG S: -2.08
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6