1-(2-methylphenyl)-4-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}piperazine

• ChemBase编号: 379988
• 分子式: C24H28F3N3O
• 平均质量: 431.4938296
• 单一同位素质量: 431.21844719
• SMILES: C(=O)(N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H28F3N3O/c1-18-7-2-5-11-22(18)29-15-13-28(14-16-29)19-8-6-12-30(17-19)23(31)20-9-3-4-10-21(20)24(25,26)27/h2-5,7,9-11,19H,6,8,12-17H2,1H3
• InChIKey: NUSWLZOUMCSICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-methylphenyl)-4-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}piperazine
• 别名: 1-(2-methylphenyl)-4-{1-[2-(trifluoromethyl)benzoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.893246
• LogD (pH = 7.4): 4.530722
• Log P: 4.884957
• 摩尔折射率: 117.7236 cm^3
• 极化性: 43.266685 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.29
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3