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

• ChemBase编号: 623403
• 分子式: C25H30F3N3O
• 平均质量: 445.5204096
• 单一同位素质量: 445.23409726
• SMILES: C(c1cc(N2CCN(C3CN(Cc4cc(C(=O)C)ccc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)c1cccc(c1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H30F3N3O/c1-19(32)21-6-2-5-20(15-21)17-29-10-4-9-24(18-29)31-13-11-30(12-14-31)23-8-3-7-22(16-23)25(26,27)28/h2-3,5-8,15-16,24H,4,9-14,17-18H2,1H3
• InChIKey: ACYPPMWNYDPXTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9383988
• LogD (pH = 7.4): 3.7377083
• Log P: 4.5725875
• 摩尔折射率: 122.7561 cm^3
• 极化性: 45.735363 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: 4.53
• LOG S: -4.39
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5