1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-4-(2-methylphenyl)piperazine

• ChemBase编号: 384445
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(Cc3oc(cc3)COC)CCC2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H33N3O2/c1-19-6-3-4-8-23(19)26-14-12-25(13-15-26)20-7-5-11-24(16-20)17-21-9-10-22(28-21)18-27-2/h3-4,6,8-10,20H,5,7,11-18H2,1-2H3
• InChIKey: FKWYLWFMYHRHLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.2728562
• Log P: 3.5065374
• 摩尔折射率: 115.2563 cm^3
• 极化性: 44.076614 Å^3
• 极化表面积: 32.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47670397

Provided by Chembridge

• Log P: 3.36
• LOG S: -2.7
• 极化表面积: 32.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0