({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)({[5-(methoxymethyl)furan-2-yl]methyl})methylamine

• ChemBase编号: 371255
• 分子式: C22H31ClN2O2
• 平均质量: 390.94674
• 单一同位素质量: 390.20740592
• SMILES: c1(oc(cc1)COC)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: COCc1ccc(o1)CN(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H31ClN2O2/c1-24(16-21-9-10-22(27-21)17-26-2)14-19-4-3-12-25(15-19)13-11-18-5-7-20(23)8-6-18/h5-10,19H,3-4,11-17H2,1-2H3
• InChIKey: GXVTZFHEMYRSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)({[5-(methoxymethyl)furan-2-yl]methyl})methylamine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)({[5-(methoxymethyl)furan-2-yl]methyl})methylamine
• 别名: ({1-[2-(4-chlorophenyl)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): -1.2047381
• LogD (pH = 7.4): 1.4379467
• Log P: 3.9168098
• 摩尔折射率: 112.7789 cm^3
• 极化性: 43.67458 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: 4.25
• LOG S: -3.27
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 8