N-(2-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}propyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 351046
• 分子式: C28H30F3N3O2
• 平均质量: 497.5519096
• 单一同位素质量: 497.22901188
• SMILES: C(c1ccc(C(=O)NCC(Oc2ccc(CN3CCN(CC3)c3ccccc3)cc2)C)cc1)(F)(F)F
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCN(CC1)c1ccccc1)CNC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C28H30F3N3O2/c1-21(19-32-27(35)23-9-11-24(12-10-23)28(29,30)31)36-26-13-7-22(8-14-26)20-33-15-17-34(18-16-33)25-5-3-2-4-6-25/h2-14,21H,15-20H2,1H3,(H,32,35)
• InChIKey: OPYRWGUIQCLEEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}propyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-(2-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}propyl)-4-(trifluoromethyl)benzamide
• 别名: N-(2-{4-[(4-phenyl-1-piperazinyl)methyl]phenoxy}propyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.716568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4058015
• LogD (pH = 7.4): 5.1324654
• Log P: 5.665672
• 摩尔折射率: 136.0691 cm^3
• 极化性: 50.632492 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.57
• LOG S: -7.13
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8