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

• ChemBase编号: 402644
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(oc(cc1)CN1CC(CN2CCOCC2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)CN1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C22H30N2O3/c1-25-20-6-4-19(5-7-20)22-9-8-21(27-22)17-24-10-2-3-18(16-24)15-23-11-13-26-14-12-23/h4-9,18H,2-3,10-17H2,1H3
• InChIKey: FXYKSXWISOTEJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}piperidin-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}piperidin-3-yl)methyl]morpholine
• 别名: 4-[(1-{[5-(4-methoxyphenyl)-2-furyl]methyl}piperidin-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.439887
• LogD (pH = 7.4): 0.78555685
• Log P: 2.6949077
• 摩尔折射率: 107.7133 cm^3
• 极化性: 43.220158 Å^3
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.29
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 6