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

• ChemBase编号: 604692
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1cc(C)ccc1n1cccn1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C24H32N4O/c1-19-5-8-24(28-12-4-11-25-28)22(15-19)17-26(3)16-21-9-13-27(14-10-21)18-23-7-6-20(2)29-23/h4-8,11-12,15,21H,9-10,13-14,16-18H2,1-3H3
• InChIKey: TVPZSXJKYYMZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl})({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: methyl({[5-methyl-2-(pyrazol-1-yl)phenyl]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-[5-methyl-2-(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): -2.4791384
• LogD (pH = 7.4): 0.22538304
• Log P: 3.9855704
• 摩尔折射率: 120.4259 cm^3
• 极化性: 46.31805 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: 4.67
• LOG S: -3.56
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 7