({3-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 596605
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: N1(C(=O)C2CCCCC2)CC(COc2cc(CN(Cc3cn(nc3)C)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OCC1CCCN(C1)C(=O)C1CCCCC1
• InChI: InChI=1S/C26H38N4O2/c1-28(17-23-15-27-29(2)18-23)16-21-8-6-12-25(14-21)32-20-22-9-7-13-30(19-22)26(31)24-10-4-3-5-11-24/h6,8,12,14-15,18,22,24H,3-5,7,9-11,13,16-17,19-20H2,1-2H3
• InChIKey: DSWHHUUGTFDXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({3-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (3-{[1-(cyclohexylcarbonyl)-3-piperidinyl]methoxy}benzyl)methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5863229
• LogD (pH = 7.4): 3.2948902
• Log P: 3.7786646
• 摩尔折射率: 140.2236 cm^3
• 极化性: 49.905697 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.33
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8