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

• ChemBase编号: 829248
• 分子式: C19H28F3N3
• 平均质量: 355.4409296
• 单一同位素质量: 355.22353257
• SMILES: C(c1cc(CN2CC(CN3CCN(CC3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H28F3N3/c1-23-8-10-24(11-9-23)14-17-5-3-7-25(15-17)13-16-4-2-6-18(12-16)19(20,21)22/h2,4,6,12,17H,3,5,7-11,13-15H2,1H3
• InChIKey: KVCDMDADRLQRMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9975793
• LogD (pH = 7.4): 1.2253225
• Log P: 3.1685743
• 摩尔折射率: 96.7948 cm^3
• 极化性: 36.47828 Å^3
• 极化表面积: 9.72 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: 2.22
• LOG S: -2.68
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5