N-(4-fluorophenyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 729745
• 分子式: C19H27FN4
• 平均质量: 330.4428832
• 单一同位素质量: 330.2219751
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCC(C1)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C19H27FN4/c1-3-10-24-13-16(15(2)22-24)12-23-11-4-5-19(14-23)21-18-8-6-17(20)7-9-18/h6-9,13,19,21H,3-5,10-12,14H2,1-2H3
• InChIKey: NBRMZCSRAXAPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-(4-fluorophenyl)-1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: N-(4-fluorophenyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5320701
• LogD (pH = 7.4): 2.3047917
• Log P: 3.2359686
• 摩尔折射率: 109.0786 cm^3
• 极化性: 36.569023 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: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.53
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4