({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl){[5-(methoxymethyl)furan-2-yl]methyl}amine

• ChemBase编号: 655310
• 分子式: C23H33FN2O3
• 平均质量: 404.5181232
• 单一同位素质量: 404.24752115
• SMILES: c1(oc(cc1)COC)CN(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1ccc(o1)COC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H33FN2O3/c1-27-14-13-26(17-21-7-8-22(29-21)18-28-2)15-19-9-11-25(12-10-19)16-20-5-3-4-6-23(20)24/h3-8,19H,9-18H2,1-2H3
• InChIKey: GRHSEJLAKLUCAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl){[5-(methoxymethyl)furan-2-yl]methyl}amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl){[5-(methoxymethyl)furan-2-yl]methyl}amine
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methoxy-N-{[5-(methoxymethyl)-2-furyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4023674
• LogD (pH = 7.4): 0.9769997
• Log P: 3.0782735
• 摩尔折射率: 114.5778 cm^3
• 极化性: 44.078762 Å^3
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -1.95
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 9