({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(3-methylbutyl)amine

• ChemBase编号: 723026
• 分子式: C20H33FN2
• 平均质量: 320.4878232
• 单一同位素质量: 320.26277729
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(CCC(C)C)C)CC1
• Canonical SMILES: CN(CC1CCN(CC1)CCc1cccc(c1)F)CCC(C)C
• InChI: InChI=1S/C20H33FN2/c1-17(2)7-11-22(3)16-19-9-13-23(14-10-19)12-8-18-5-4-6-20(21)15-18/h4-6,15,17,19H,7-14,16H2,1-3H3
• InChIKey: OPTKEIJZLVMMLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.1444309
• LogD (pH = 7.4): 0.009454567
• Log P: 4.4443307
• 摩尔折射率: 98.2634 cm^3
• 极化性: 38.023537 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.51
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7