5-(4-methylpiperazine-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 719398
• 分子式: C19H24F3N3O2
• 平均质量: 383.4079696
• 单一同位素质量: 383.18206168
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O2/c1-23-7-9-24(10-8-23)18(27)15-5-6-17(26)25(13-15)12-14-3-2-4-16(11-14)19(20,21)22/h2-4,11,15H,5-10,12-13H2,1H3
• InChIKey: KWHGRUJYBWVMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylpiperazine-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 5-(4-methylpiperazine-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 5-[(4-methyl-1-piperazinyl)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): 0.11185581
• LogD (pH = 7.4): 1.4296296
• Log P: 1.5571381
• 摩尔折射率: 96.0935 cm^3
• 极化性: 36.00318 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -1.38
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3