5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 679190
• 分子式: C23H27F3N4O2
• 平均质量: 448.4812896
• 单一同位素质量: 448.20861078
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(Cn3nccc3)CC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C23H27F3N4O2/c24-23(25,26)20-4-1-3-18(13-20)14-29-16-19(5-6-21(29)31)22(32)28-11-7-17(8-12-28)15-30-10-2-9-27-30/h1-4,9-10,13,17,19H,5-8,11-12,14-16H2
• InChIKey: IPEAGWLOFLTZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-1-[3-(trifluoromethyl)benzyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4082258
• LogD (pH = 7.4): 2.40836
• Log P: 2.408362
• 摩尔折射率: 125.2858 cm^3
• 极化性: 42.634922 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.42
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5