({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)({[5-(methoxymethyl)furan-2-yl]methyl})methylamine

• ChemBase编号: 526631
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: c1(oc(cc1)COC)CN(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: COCc1ccc(o1)CN(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H31FN2O2/c1-24(16-20-9-10-21(27-20)17-26-2)14-18-6-5-12-25(15-18)13-11-19-7-3-4-8-22(19)23/h3-4,7-10,18H,5-6,11-17H2,1-2H3
• InChIKey: CXNFKAWNCHDLCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4802029
• LogD (pH = 7.4): 1.3423451
• Log P: 3.455467
• 摩尔折射率: 108.1905 cm^3
• 极化性: 41.46727 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -2.78
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 8