1-(4-methylpiperazin-1-yl)-3-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)propan-1-one

• ChemBase编号: 727841
• 分子式: C21H30F3N3O
• 平均质量: 397.4776096
• 单一同位素质量: 397.23409726
• SMILES: C(c1cc(CN2CC(CCC(=O)N3CCN(CC3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H30F3N3O/c1-25-10-12-27(13-11-25)20(28)8-7-17-5-3-9-26(15-17)16-18-4-2-6-19(14-18)21(22,23)24/h2,4,6,14,17H,3,5,7-13,15-16H2,1H3
• InChIKey: VABSPAUUJAWYSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92044485
• LogD (pH = 7.4): 2.2397187
• Log P: 3.0642548
• 摩尔折射率: 105.7211 cm^3
• 极化性: 39.8845 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.54
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5