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

• ChemBase编号: 711828
• 分子式: C20H29F3N4O
• 平均质量: 398.4656696
• 单一同位素质量: 398.22934623
• SMILES: C(c1cc(N2CCN(C3CN(CC(=O)N(C)C)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(C)C)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H29F3N4O/c1-24(2)19(28)15-25-8-4-7-18(14-25)27-11-9-26(10-12-27)17-6-3-5-16(13-17)20(21,22)23/h3,5-6,13,18H,4,7-12,14-15H2,1-2H3
• InChIKey: YNBZGSUAHYZGOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32172686
• LogD (pH = 7.4): 1.4863219
• Log P: 2.4088597
• 摩尔折射率: 105.4409 cm^3
• 极化性: 39.22133 Å^3
• 极化表面积: 30.03 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: 2.53
• LOG S: -4.27
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5