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

• ChemBase编号: 680011
• 分子式: C22H29FN2
• 平均质量: 340.4774632
• 单一同位素质量: 340.23147716
• SMILES: N1(CC(CN(Cc2ccccc2)C)CCC1)CCc1ccc(F)cc1
• Canonical SMILES: CN(Cc1ccccc1)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2/c1-24(16-20-6-3-2-4-7-20)17-21-8-5-14-25(18-21)15-13-19-9-11-22(23)12-10-19/h2-4,6-7,9-12,21H,5,8,13-18H2,1H3
• InChIKey: RYZQQJJPOPWNBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.0394437
• LogD (pH = 7.4): 1.5877471
• Log P: 4.5994425
• 摩尔折射率: 104.355 cm^3
• 极化性: 40.262672 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: -3.65
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7