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

• ChemBase编号: 715563
• 分子式: C20H29FN4
• 平均质量: 344.4694632
• 单一同位素质量: 344.23762517
• SMILES: c1(cn(nc1)C)CN(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H29FN4/c1-23(14-18-12-22-24(2)15-18)13-17-6-5-10-25(16-17)11-9-19-7-3-4-8-20(19)21/h3-4,7-8,12,15,17H,5-6,9-11,13-14,16H2,1-2H3
• InChIKey: MYLMLKJTNSTWGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9103802
• LogD (pH = 7.4): 0.9007909
• Log P: 3.0273025
• 摩尔折射率: 113.2584 cm^3
• 极化性: 38.80165 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.72
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7