methyl[(3-methyl-1H-pyrazol-5-yl)methyl]({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 496651
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1([nH]nc(c1)C)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C18H28N4O/c1-14-10-17(20-19-14)12-21(3)11-16-6-8-22(9-7-16)13-18-5-4-15(2)23-18/h4-5,10,16H,6-9,11-13H2,1-3H3,(H,19,20)
• InChIKey: LVKXFAZESNSTFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1H-pyrazol-5-yl)methyl]({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: methyl[(5-methyl-2H-pyrazol-3-yl)methyl]({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-[(3-methyl-1H-pyrazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.609423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.2016854
• LogD (pH = 7.4): -0.7598657
• Log P: 1.7418858
• 摩尔折射率: 95.1794 cm^3
• 极化性: 36.014706 Å^3
• 极化表面积: 48.3 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.83
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 6