3-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 661897
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCOCC3)CC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H26N2O4S/c1-14(22)17-12-16(13-26-17)19(24)21-6-4-15(5-7-21)2-3-18(23)20-8-10-25-11-9-20/h12-13,15H,2-11H2,1H3
• InChIKey: GQAMSQYUBDQUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 1-[4-({4-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.763559
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8699567
• LogD (pH = 7.4): 0.869957
• Log P: 0.869957
• 摩尔折射率: 100.4706 cm^3
• 极化性: 38.194176 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.19
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5