[(4-{[1-(furan-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 438431
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: C(=O)(c1cocc1)N1CCC(CC1)Oc1ccc(CN(Cc2cn(nc2)C)C)cc1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cocc1
• InChI: InChI=1S/C23H28N4O3/c1-25(15-19-13-24-26(2)16-19)14-18-3-5-21(6-4-18)30-22-7-10-27(11-8-22)23(28)20-9-12-29-17-20/h3-6,9,12-13,16-17,22H,7-8,10-11,14-15H2,1-2H3
• InChIKey: HTKCCDOPXIFWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[1-(furan-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(4-{[1-(furan-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (4-{[1-(3-furoyl)-4-piperidinyl]oxy}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): -0.1227885
• LogD (pH = 7.4): 1.6087692
• Log P: 2.157425
• 摩尔折射率: 127.4861 cm^3
• 极化性: 43.991123 Å^3
• 极化表面积: 63.74 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: 6
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.86
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 7