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

• ChemBase编号: 636566
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: n1(nccc1)c1ccc(CN(CC2CCN(Cc3oc(cc3)C)CC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)n1cccn1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C23H30N4O/c1-19-4-9-23(28-19)18-26-14-10-21(11-15-26)17-25(2)16-20-5-7-22(8-6-20)27-13-3-12-24-27/h3-9,12-13,21H,10-11,14-18H2,1-2H3
• InChIKey: PBJCNQFMLGWULJ-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){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.982848
• LogD (pH = 7.4): -0.21693583
• Log P: 3.4721491
• 摩尔折射率: 115.3847 cm^3
• 极化性: 44.55241 Å^3
• 极化表面积: 37.44 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: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.77
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 7