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

• ChemBase编号: 345218
• 分子式: C23H27FN4
• 平均质量: 378.4856832
• 单一同位素质量: 378.2219751
• SMILES: n1(nccc1)c1cc(c(CNC2CN(Cc3c(F)cccc3)CCC2)cc1)C
• Canonical SMILES: Cc1cc(ccc1CNC1CCCN(C1)Cc1ccccc1F)n1cccn1
• InChI: InChI=1S/C23H27FN4/c1-18-14-22(28-13-5-11-26-28)10-9-19(18)15-25-21-7-4-12-27(17-21)16-20-6-2-3-8-23(20)24/h2-3,5-6,8-11,13-14,21,25H,4,7,12,15-17H2,1H3
• InChIKey: INDBDFKUTKBRIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95386416
• LogD (pH = 7.4): 2.2934334
• Log P: 4.4822187
• 摩尔折射率: 112.7682 cm^3
• 极化性: 43.641117 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.85
• LOG S: -4.33
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6