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

• ChemBase编号: 784443
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccccc1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C23H30N4O/c1-18-8-9-22(28-18)17-27-12-10-19(11-13-27)15-26(2)16-21-14-24-25-23(21)20-6-4-3-5-7-20/h3-9,14,19H,10-13,15-17H2,1-2H3,(H,24,25)
• InChIKey: LNLBYXUJDWZZPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4755745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7100568
• LogD (pH = 7.4): 0.16262375
• Log P: 3.7235901
• 摩尔折射率: 115.4746 cm^3
• 极化性: 45.2524 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -3.29
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 7