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

• ChemBase编号: 416625
• 分子式: C20H27FN4
• 平均质量: 342.4535832
• 单一同位素质量: 342.2219751
• SMILES: c1(c(nn(c1)CC=C)C)CNC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CNC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H27FN4/c1-3-10-25-14-18(16(2)23-25)12-22-19-8-6-11-24(15-19)13-17-7-4-5-9-20(17)21/h3-5,7,9,14,19,22H,1,6,8,10-13,15H2,2H3
• InChIKey: MFGJCQSTPJIQAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15748878
• LogD (pH = 7.4): 1.5424811
• Log P: 3.1734588
• 摩尔折射率: 112.0229 cm^3
• 极化性: 38.633762 Å^3
• 极化表面积: 33.09 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: 1
• Log P: 3.45
• LOG S: -3.46
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7