1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine

• ChemBase编号: 395770
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(oc(c(c1)C)C)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C23H33N3O2/c1-18-15-23(28-19(18)2)17-24-10-4-5-21(16-24)26-13-11-25(12-14-26)20-6-8-22(27-3)9-7-20/h6-9,15,21H,4-5,10-14,16-17H2,1-3H3
• InChIKey: MICXEXMNHUWQAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• IUPAC传统名: 1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• 别名: 1-{1-[(4,5-dimethyl-2-furyl)methyl]-3-piperidinyl}-4-(4-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5300497
• LogD (pH = 7.4): 2.2594578
• Log P: 3.7526495
• 摩尔折射率: 115.4246 cm^3
• 极化性: 43.985348 Å^3
• 极化表面积: 32.09 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: 3.91
• LOG S: -3.3
• 极化表面积: 32.09 Å^2
• 可自由旋转的化学键: 4