1-methyl-4-[(1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl)methyl]piperazine

• ChemBase编号: 602521
• 分子式: C19H28F3N3O
• 平均质量: 371.4403296
• 单一同位素质量: 371.21844719
• SMILES: C(Oc1c(CN2CC(CN3CCN(CC3)C)CCC2)cccc1)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C19H28F3N3O/c1-23-9-11-24(12-10-23)13-16-5-4-8-25(14-16)15-17-6-2-3-7-18(17)26-19(20,21)22/h2-3,6-7,16H,4-5,8-15H2,1H3
• InChIKey: QOLLJRGAIANNPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl)methyl]piperazine
• IUPAC传统名: 1-methyl-4-[(1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl)methyl]piperazine
• 别名: 1-methyl-4-({1-[2-(trifluoromethoxy)benzyl]piperidin-3-yl}methyl)piperazine

理论计算性质

Provided by Chembridge

• LOG S: -3.12
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.6

JChem

• 摩尔折射率: 93.8914 cm^3
• 极化性: 37.21057 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1116495
• LogD (pH = 7.4): 1.9927343
• Log P: 3.7218373