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

• ChemBase编号: 346090
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: n1c(cc([nH]1)CC(C)C)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)CC(C)C)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H34N4O/c1-16(2)11-19-12-20(23-22-19)14-24(4)13-18-7-9-25(10-8-18)15-21-6-5-17(3)26-21/h5-6,12,16,18H,7-11,13-15H2,1-4H3,(H,22,23)
• InChIKey: SZFRARSBTZORQK-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){[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine
• 别名: 1-(5-isobutyl-1H-pyrazol-3-yl)-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.354775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.423634
• LogD (pH = 7.4): 1.0523343
• Log P: 3.225658
• 摩尔折射率: 109.0115 cm^3
• 极化性: 41.545616 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -3.59
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 7