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

• ChemBase编号: 766137
• 分子式: C26H37FN4O
• 平均质量: 440.5965832
• 单一同位素质量: 440.29514004
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(C(=O)/C=C/C(C)C)CC1)C
• Canonical SMILES: CC(/C=C/C(=O)N1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1F)C
• InChI: InChI=1S/C26H37FN4O/c1-19(2)10-11-26(32)31-14-12-21(13-15-31)25(16-22-8-6-7-9-24(22)27)29(4)17-23-18-30(5)28-20(23)3/h6-11,18-19,21,25H,12-17H2,1-5H3/b11-10+
• InChIKey: IHWIVQXXRWGXAV-ZHACJKMWSA-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]-4-methylpent-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]-4-methylpent-2-en-1-one
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methyl-1-{1-[(2E)-4-methyl-2-pentenoyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0332955
• LogD (pH = 7.4): 2.5810435
• Log P: 4.278293
• 摩尔折射率: 141.3609 cm^3
• 极化性: 49.21098 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7