4-{1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 436915
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)c(occ1)C
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C21H31N3O4/c1-16-19(6-12-28-16)21(26)22-8-4-18(5-9-22)24-7-2-3-17(15-24)20(25)23-10-13-27-14-11-23/h6,12,17-18H,2-5,7-11,13-15H2,1H3
• InChIKey: SIJRBWHVCLEXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(2-methyl-3-furoyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0782878
• LogD (pH = 7.4): -1.7422584
• Log P: 0.2887784
• 摩尔折射率: 106.962 cm^3
• 极化性: 40.701813 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.14
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3