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

• ChemBase编号: 495096
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN(Cc2cn(nc2)C)C)cc1)c1sccc1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C23H28N4O2S/c1-25(16-19-14-24-26(2)17-19)15-18-5-7-20(8-6-18)29-21-9-11-27(12-10-21)23(28)22-4-3-13-30-22/h3-8,13-14,17,21H,9-12,15-16H2,1-2H3
• InChIKey: LPQVMYFSOAYQKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6498474
• LogD (pH = 7.4): 2.3814049
• Log P: 2.9300609
• 摩尔折射率: 131.8626 cm^3
• 极化性: 45.788597 Å^3
• 极化表面积: 50.6 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: 1.64
• LOG S: -4.01
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7