1-methyl-4-(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonyl)piperazin-2-one

• ChemBase编号: 595397
• 分子式: C19H22F3N3O3
• 平均质量: 397.3914896
• 单一同位素质量: 397.16132624
• SMILES: N1(C(=O)C2CN(C(=O)CC2)Cc2cc(C(F)(F)F)ccc2)CC(=O)N(CC1)C
• Canonical SMILES: O=C1CCC(CN1Cc1cccc(c1)C(F)(F)F)C(=O)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C19H22F3N3O3/c1-23-7-8-24(12-17(23)27)18(28)14-5-6-16(26)25(11-14)10-13-3-2-4-15(9-13)19(20,21)22/h2-4,9,14H,5-8,10-12H2,1H3
• InChIKey: LRBCAUXPCLOGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-methyl-4-(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonyl)piperazin-2-one
• 别名: 1-methyl-4-({6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.497793
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6568863
• LogD (pH = 7.4): 0.6568864
• Log P: 0.6568864
• 摩尔折射率: 95.7746 cm^3
• 极化性: 35.801052 Å^3
• 极化表面积: 60.93 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: 0.55
• LOG S: -2.57
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4