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

• ChemBase编号: 716316
• 分子式: C22H29FN2
• 平均质量: 340.4774632
• 单一同位素质量: 340.23147716
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(Cc2ccccc2)C)CC1
• Canonical SMILES: CN(Cc1ccccc1)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H29FN2/c1-24(17-20-6-3-2-4-7-20)18-21-11-14-25(15-12-21)13-10-19-8-5-9-22(23)16-19/h2-9,16,21H,10-15,17-18H2,1H3
• InChIKey: UXJYOJFQGOJIRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.9796835
• LogD (pH = 7.4): 0.7447416
• Log P: 4.5578856
• 摩尔折射率: 104.4538 cm^3
• 极化性: 40.263077 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 4.72
• LOG S: -3.48
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7