3-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)-4-(propan-2-yl)piperazin-2-one

• ChemBase编号: 491857
• 分子式: C21H28F3N3O3
• 平均质量: 427.4605296
• 单一同位素质量: 427.20827643
• SMILES: C1(CC(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C21H28F3N3O3/c1-14(2)27-11-8-25-19(29)17(27)13-18(28)26-9-6-20(30,7-10-26)15-4-3-5-16(12-15)21(22,23)24/h3-5,12,14,17,30H,6-11,13H2,1-2H3,(H,25,29)
• InChIKey: KIKCJSDNHZPVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)-4-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 3-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)-4-isopropylpiperazin-2-one
• 别名: 3-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}-2-oxoethyl)-4-isopropyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.703066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38364634
• LogD (pH = 7.4): 0.96066695
• Log P: 1.098256
• 摩尔折射率: 106.3351 cm^3
• 极化性: 40.325436 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.91
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3