N-(3,4-dimethylphenyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 719647
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(cn(nc1)C)CN1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H26N4/c1-14-6-7-17(9-15(14)2)20-18-5-4-8-22(13-18)12-16-10-19-21(3)11-16/h6-7,9-11,18,20H,4-5,8,12-13H2,1-3H3
• InChIKey: DVBLRVGQWNNTHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[(1-methyl-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): 0.3449351
• LogD (pH = 7.4): 2.1131659
• Log P: 3.1094089
• 摩尔折射率: 105.0805 cm^3
• 极化性: 35.020042 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.07
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4