1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-2-one

• ChemBase编号: 522894
• 分子式: C18H16F3N3O3
• 平均质量: 379.3331496
• 单一同位素质量: 379.11437605
• SMILES: N1(C(=O)CN(c2ncc(C(F)(F)F)cc2)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc2c(c1)OCO2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O3/c19-18(20,21)13-2-4-16(22-8-13)23-5-6-24(17(25)10-23)9-12-1-3-14-15(7-12)27-11-26-14/h1-4,7-8H,5-6,9-11H2
• InChIKey: ODFXSEUEWBLCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-2-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-2-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.464388
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4713726
• LogD (pH = 7.4): 2.6280494
• Log P: 2.6304977
• 摩尔折射率: 90.7276 cm^3
• 极化性: 33.522346 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.28
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4