2-(4-ethylpiperazin-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase编号: 417355
• 分子式: C19H28F3N5O
• 平均质量: 399.4537296
• 单一同位素质量: 399.2245952
• SMILES: C(c1cnc(N2CC(NC(=O)CN3CCN(CC3)CC)CCC2)cc1)(F)(F)F
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H28F3N5O/c1-2-25-8-10-26(11-9-25)14-18(28)24-16-4-3-7-27(13-16)17-6-5-15(12-23-17)19(20,21)22/h5-6,12,16H,2-4,7-11,13-14H2,1H3,(H,24,28)
• InChIKey: HFHHADHRYLKMMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.880579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6262075
• LogD (pH = 7.4): 1.306481
• Log P: 1.9187766
• 摩尔折射率: 103.4494 cm^3
• 极化性: 38.376293 Å^3
• 极化表面积: 51.71 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.15
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4