6-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 740680
• 分子式: C17H24F3N3O2
• 平均质量: 359.3865696
• 单一同位素质量: 359.18206168
• SMILES: C(c1cc(N2CCN(CC3(O)CNCCOC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: OC1(CNCCOC1)CN1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H24F3N3O2/c18-17(19,20)14-2-1-3-15(10-14)23-7-5-22(6-8-23)12-16(24)11-21-4-9-25-13-16/h1-3,10,21,24H,4-9,11-13H2
• InChIKey: MYUXPNATLBFNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-1,4-oxazepan-6-ol
• 别名: 6-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.292535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7832894
• LogD (pH = 7.4): -0.389656
• Log P: 1.5167876
• 摩尔折射率: 90.1614 cm^3
• 极化性: 33.87158 Å^3
• 极化表面积: 47.97 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: 2
• Log P: 2.25
• LOG S: -1.44
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 4