4-{1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 837814
• 分子式: C18H26N2O2S2
• 平均质量: 366.54124
• 单一同位素质量: 366.14357008
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H26N2O2S2/c21-18(17-4-3-16(24-17)15-2-1-11-22-15)20-7-5-14(6-8-20)19-9-12-23-13-10-19/h3-4,14-15H,1-2,5-13H2
• InChIKey: AZDCLTDGRZKKNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-yl}thiomorpholine
• 别名: 4-(1-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-4-piperidinyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8466249
• LogD (pH = 7.4): 0.9008924
• Log P: 2.0458653
• 摩尔折射率: 101.1933 cm^3
• 极化性: 38.876926 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.28
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3