1-(5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 366778
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: C(=O)(c1sc(cc1)C(=O)C)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C18H26N2O3S/c1-14(21)16-5-6-17(24-16)18(22)20-8-3-2-4-15(20)7-9-19-10-12-23-13-11-19/h5-6,15H,2-4,7-13H2,1H3
• InChIKey: BLBKUAQNNBPJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[5-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.685936
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77135414
• LogD (pH = 7.4): 1.6103903
• Log P: 1.6444435
• 摩尔折射率: 95.7778 cm^3
• 极化性: 36.63002 Å^3
• 极化表面积: 49.85 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: 1.09
• LOG S: -2.69
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5