N-methyl-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)acetamide

• ChemBase编号: 738148
• 分子式: C19H27F3N4O
• 平均质量: 384.4390896
• 单一同位素质量: 384.21369616
• SMILES: C(c1cc(N2CCN(C3CN(CC(=O)NC)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CNC(=O)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H27F3N4O/c1-23-18(27)14-24-7-3-6-17(13-24)26-10-8-25(9-11-26)16-5-2-4-15(12-16)19(20,21)22/h2,4-5,12,17H,3,6-11,13-14H2,1H3,(H,23,27)
• InChIKey: XWVHERAAMDKHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)acetamide
• IUPAC传统名: N-methyl-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)acetamide
• 别名: N-methyl-2-(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.914881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4685965
• LogD (pH = 7.4): 1.3333015
• Log P: 2.1851835
• 摩尔折射率: 100.5442 cm^3
• 极化性: 37.395386 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 2.74
• LOG S: -4.34
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5