methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)[(2,3,6-trifluorophenyl)methyl]amine

• ChemBase编号: 484035
• 分子式: C20H25F3N2O
• 平均质量: 366.4205096
• 单一同位素质量: 366.19189809
• SMILES: c1(c(c(ccc1F)F)F)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1c(F)ccc(c1F)F)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H25F3N2O/c1-14-3-4-16(26-14)12-25-9-7-15(8-10-25)11-24(2)13-17-18(21)5-6-19(22)20(17)23/h3-6,15H,7-13H2,1-2H3
• InChIKey: KUNZRYMNAOMSGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)[(2,3,6-trifluorophenyl)methyl]amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)[(2,3,6-trifluorophenyl)methyl]amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-(2,3,6-trifluorobenzyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1716172
• LogD (pH = 7.4): 2.154842
• Log P: 3.8144364
• 摩尔折射率: 97.6722 cm^3
• 极化性: 36.473305 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.31
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 6