[(4-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 435022
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN(Cc2cn(nc2)C)C)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H30N4O4/c1-28(16-20-14-27-29(2)17-20)15-19-3-6-22(7-4-19)34-23-9-11-30(12-10-23)26(31)21-5-8-24-25(13-21)33-18-32-24/h3-8,13-14,17,23H,9-12,15-16,18H2,1-2H3
• InChIKey: VMUWHGFMYJPFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(4-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (4-{[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]oxy}benzyl)methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.36019933
• LogD (pH = 7.4): 2.091757
• Log P: 2.6404128
• 摩尔折射率: 140.7396 cm^3
• 极化性: 49.58736 Å^3
• 极化表面积: 69.06 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: 7
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.38
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 7