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

• ChemBase编号: 791906
• 分子式: C26H38N4O3
• 平均质量: 454.60492
• 单一同位素质量: 454.2943911
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN(Cc2cn(nc2)C)C)cc1)C1CC(OCC1)(C)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C26H38N4O3/c1-26(2)15-22(11-14-32-26)25(31)30-12-9-24(10-13-30)33-23-7-5-20(6-8-23)17-28(3)18-21-16-27-29(4)19-21/h5-8,16,19,22,24H,9-15,17-18H2,1-4H3
• InChIKey: MMSUMSCUBBQMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(4-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[4-({1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 9.4673916E-4
• LogD (pH = 7.4): 1.7325066
• Log P: 2.2811625
• 摩尔折射率: 142.1099 cm^3
• 极化性: 50.595623 Å^3
• 极化表面积: 59.83 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: 0.71
• LOG S: -3.6
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7