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

• ChemBase编号: 665342
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H26F3N3O/c1-23-8-10-24(11-9-23)13-15-4-3-7-25(14-15)18(26)16-5-2-6-17(12-16)19(20,21)22/h2,5-6,12,15H,3-4,7-11,13-14H2,1H3
• InChIKey: WPSAKPNLFTWYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({1-[3-(trifluoromethyl)benzoyl]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): -0.49818805
• LogD (pH = 7.4): 1.2099556
• Log P: 2.5251698
• 摩尔折射率: 97.1239 cm^3
• 极化性: 36.024567 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.08
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4