1-[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 438565
• 分子式: C25H33N5OS
• 平均质量: 451.62742
• 单一同位素质量: 451.2405817
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)Cc2ncsc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)Cc1cscn1)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C25H33N5OS/c1-19-22(16-29(3)27-19)15-28(2)24(13-20-7-5-4-6-8-20)21-9-11-30(12-10-21)25(31)14-23-17-32-18-26-23/h4-8,16-18,21,24H,9-15H2,1-3H3
• InChIKey: CJVHQLTXWZYDIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-phenyl-1-[1-(1,3-thiazol-4-ylacetyl)-4-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.216583
• LogD (pH = 7.4): 1.1463902
• Log P: 3.1400583
• 摩尔折射率: 141.232 cm^3
• 极化性: 49.801445 Å^3
• 极化表面积: 54.26 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: 3.77
• LOG S: -3.29
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8