methyl[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl][(1-methylpiperidin-2-yl)methyl]amine

• ChemBase编号: 753862
• 分子式: C16H30N4
• 平均质量: 278.4362
• 单一同位素质量: 278.24704698
• SMILES: c1(c(nn(c1)CCC)C)CN(CC1N(C)CCCC1)C
• Canonical SMILES: CCCn1nc(c(c1)CN(CC1CCCCN1C)C)C
• InChI: InChI=1S/C16H30N4/c1-5-9-20-12-15(14(2)17-20)11-18(3)13-16-8-6-7-10-19(16)4/h12,16H,5-11,13H2,1-4H3
• InChIKey: IWZARZZHMDJRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl][(1-methylpiperidin-2-yl)methyl]amine
• IUPAC传统名: methyl[(3-methyl-1-propylpyrazol-4-yl)methyl][(1-methylpiperidin-2-yl)methyl]amine
• 别名: N-methyl-1-(1-methylpiperidin-2-yl)-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1926929
• LogD (pH = 7.4): 0.33692798
• Log P: 2.281981
• 摩尔折射率: 97.1995 cm^3
• 极化性: 33.25031 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.51
• LOG S: -2.37
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6