({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(furan-3-ylmethyl)methylamine

• ChemBase编号: 632327
• 分子式: C20H27FN2O
• 平均质量: 330.4395832
• 单一同位素质量: 330.21074171
• SMILES: c1(cocc1)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CN(Cc1cocc1)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O/c1-22(14-19-9-12-24-16-19)13-18-3-2-10-23(15-18)11-8-17-4-6-20(21)7-5-17/h4-7,9,12,16,18H,2-3,8,10-11,13-15H2,1H3
• InChIKey: PTNZZLKXCLVTRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(furan-3-ylmethyl)methylamine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(furan-3-ylmethyl)methylamine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)(3-furylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.430614
• LogD (pH = 7.4): 1.2589824
• Log P: 3.739688
• 摩尔折射率: 96.8684 cm^3
• 极化性: 37.094242 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -2.35
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 7