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

• ChemBase编号: 466382
• 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(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C20H29FN4/c1-23(15-18-13-22-24(2)16-18)14-17-7-10-25(11-8-17)12-9-19-5-3-4-6-20(19)21/h3-6,13,16-17H,7-12,14-15H2,1-2H3
• InChIKey: IUFVEGDIWFTQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: ({1-[2-(2-fluorophenyl)ethyl]-4-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): -3.0066986
• LogD (pH = 7.4): 0.2787067
• Log P: 2.9857457
• 摩尔折射率: 113.3572 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: -2.71
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7