1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-2-one

• ChemBase编号: 492390
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: N1(c2nc(C(F)(F)F)ccc2)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c1-26-14-5-2-4-13(10-14)11-24-9-8-23(12-17(24)25)16-7-3-6-15(22-16)18(19,20)21/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: OEGFRHVUNVNJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-[6-(trifluoromethyl)-2-pyridinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.464378
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2348
• LogD (pH = 7.4): 3.2354352
• Log P: 3.2354434
• 摩尔折射率: 91.0519 cm^3
• 极化性: 33.48057 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.48
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4