N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 728028
• 分子式: C21H25FN6
• 平均质量: 380.4618032
• 单一同位素质量: 380.21247305
• SMILES: n1(nc(c(c1C)CNC1CN(c2ncccn2)CCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C21H25FN6/c1-15-20(16(2)28(26-15)19-8-6-17(22)7-9-19)13-25-18-5-3-12-27(14-18)21-23-10-4-11-24-21/h4,6-11,18,25H,3,5,12-14H2,1-2H3
• InChIKey: SSBXZXNBNXIHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-(2-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21197152
• LogD (pH = 7.4): 1.7241712
• Log P: 3.2216516
• 摩尔折射率: 109.9644 cm^3
• 极化性: 41.366493 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.85
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5