[(2-fluorophenyl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine

• ChemBase编号: 416223
• 分子式: C22H29FN2
• 平均质量: 340.4774632
• 单一同位素质量: 340.23147716
• SMILES: c1(CN(CC2CCN(CC2)C)CCc2ccccc2)c(F)cccc1
• Canonical SMILES: CN1CCC(CC1)CN(Cc1ccccc1F)CCc1ccccc1
• InChI: InChI=1S/C22H29FN2/c1-24-14-11-20(12-15-24)17-25(16-13-19-7-3-2-4-8-19)18-21-9-5-6-10-22(21)23/h2-10,20H,11-18H2,1H3
• InChIKey: MKLVPHLDYFLQBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(2-fluorophenyl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• 别名: (2-fluorobenzyl)[(1-methyl-4-piperidinyl)methyl](2-phenylethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.080911
• LogD (pH = 7.4): 0.7765255
• Log P: 4.5578856
• 摩尔折射率: 104.4538 cm^3
• 极化性: 40.26259 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: 4.89
• LOG S: -2.35
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7