1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

• ChemBase编号: 452183
• 分子式: C21H30F3N3O
• 平均质量: 397.4776096
• 单一同位素质量: 397.23409726
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCC(F)(F)F)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NCC(F)(F)F
• InChI: InChI=1S/C21H30F3N3O/c1-16-4-2-3-5-18(16)14-26-10-8-19(9-11-26)27-12-6-17(7-13-27)20(28)25-15-21(22,23)24/h2-5,17,19H,6-15H2,1H3,(H,25,28)
• InChIKey: ZCQNOFNLHKWQBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
• 别名: 1'-(2-methylbenzyl)-N-(2,2,2-trifluoroethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.488185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4114735
• LogD (pH = 7.4): 0.09277803
• Log P: 2.3409998
• 摩尔折射率: 105.6439 cm^3
• 极化性: 39.827682 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.48
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5