4-(1-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 662658
• 分子式: C21H33N3O2S
• 平均质量: 391.57062
• 单一同位素质量: 391.22934831
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CC(c1ccc(o1)C(=O)N1CCC(CC1)N1CCSCC1)N1CCCCC1
• InChI: InChI=1S/C21H33N3O2S/c1-17(22-9-3-2-4-10-22)19-5-6-20(26-19)21(25)24-11-7-18(8-12-24)23-13-15-27-16-14-23/h5-6,17-18H,2-4,7-16H2,1H3
• InChIKey: NPALPLACUURZTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperidin-4-yl)thiomorpholine
• 别名: 4-{1-[5-(1-piperidin-1-ylethyl)-2-furoyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5168438
• LogD (pH = 7.4): 0.0016493466
• Log P: 1.8477888
• 摩尔折射率: 113.1129 cm^3
• 极化性: 43.4223 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.95
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4