3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 721631
• 分子式: C19H24F3N3O3
• 平均质量: 399.4073696
• 单一同位素质量: 399.1769763
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N1CCCOCC1
• Canonical SMILES: O=C(N1CCOCCC1)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O3/c20-19(21,22)15-4-1-3-14(11-15)13-25-7-5-23-18(27)16(25)12-17(26)24-6-2-9-28-10-8-24/h1,3-4,11,16H,2,5-10,12-13H2,(H,23,27)
• InChIKey: YXFYXNCSIMLPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.664621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64917046
• LogD (pH = 7.4): 0.9196657
• Log P: 0.92450404
• 摩尔折射率: 97.4937 cm^3
• 极化性: 36.758835 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.38
• LOG S: -2.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5