4-(2-{1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperidin-2-yl}ethyl)morpholine

• ChemBase编号: 816561
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(C(=O)N2C(CCN3CCOCC3)CCCC2)cc(oc1C)C(C)C
• Canonical SMILES: CC(c1cc(c(o1)C)C(=O)N1CCCCC1CCN1CCOCC1)C
• InChI: InChI=1S/C20H32N2O3/c1-15(2)19-14-18(16(3)25-19)20(23)22-8-5-4-6-17(22)7-9-21-10-12-24-13-11-21/h14-15,17H,4-13H2,1-3H3
• InChIKey: VPWLWUFKQFZRIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperidin-2-yl}ethyl)morpholine
• IUPAC传统名: 4-{2-[1-(5-isopropyl-2-methylfuran-3-carbonyl)piperidin-2-yl]ethyl}morpholine
• 别名: 4-{2-[1-(5-isopropyl-2-methyl-3-furoyl)-2-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.90833926
• LogD (pH = 7.4): 2.3071387
• Log P: 2.4683387
• 摩尔折射率: 100.5094 cm^3
• 极化性: 38.265285 Å^3
• 极化表面积: 45.92 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: 2.74
• LOG S: -4.08
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5