(2E)-1-[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(2-fluorophenyl)ethyl)piperidin-1-yl]-2-methylbut-2-en-1-one

• ChemBase编号: 459021
• 分子式: C25H35FN4O
• 平均质量: 426.5700032
• 单一同位素质量: 426.27948998
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(C(=O)/C(=C/C)/C)CC1)C
• Canonical SMILES: C/C=C(/C(=O)N1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1F)\C
• InChI: InChI=1S/C25H35FN4O/c1-6-18(2)25(31)30-13-11-20(12-14-30)24(15-21-9-7-8-10-23(21)26)28(4)16-22-17-29(5)27-19(22)3/h6-10,17,20,24H,11-16H2,1-5H3/b18-6+
• InChIKey: OSFUDNORONTISZ-NGYBGAFCSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(2-fluorophenyl)ethyl)piperidin-1-yl]-2-methylbut-2-en-1-one
• IUPAC传统名: (2E)-1-[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-(2-fluorophenyl)ethyl)piperidin-1-yl]-2-methylbut-2-en-1-one
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methyl-1-{1-[(2E)-2-methyl-2-butenoyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6972583
• LogD (pH = 7.4): 2.2450063
• Log P: 3.9422557
• 摩尔折射率: 136.5684 cm^3
• 极化性: 47.369442 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7