{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine

• ChemBase编号: 574386
• 分子式: C21H25FN6O
• 平均质量: 396.4612032
• 单一同位素质量: 396.20738767
• SMILES: c1(c2c(cc(cc2)OC)F)c(c[nH]n1)CNCC1CN(c2ncccn2)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C21H25FN6O/c1-29-17-5-6-18(19(22)10-17)20-16(13-26-27-20)12-23-11-15-4-2-9-28(14-15)21-24-7-3-8-25-21/h3,5-8,10,13,15,23H,2,4,9,11-12,14H2,1H3,(H,26,27)
• InChIKey: KBPLXSDXISCYES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.210339
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.16671519
• LogD (pH = 7.4): 0.79995495
• Log P: 3.0292444
• 摩尔折射率: 111.7163 cm^3
• 极化性: 42.8858 Å^3
• 极化表面积: 78.96 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: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.46
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6