1-(2-fluorophenyl)-4-{[3-({1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl}piperazine

• ChemBase编号: 633461
• 分子式: C31H33F4N3O2
• 平均质量: 555.6062328
• 单一同位素质量: 555.25089019
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C31H33F4N3O2/c32-28-8-1-2-9-29(28)37-17-15-36(16-18-37)20-23-5-3-7-27(19-23)40-22-24-6-4-14-38(21-24)30(39)25-10-12-26(13-11-25)31(33,34)35/h1-3,5,7-13,19,24H,4,6,14-18,20-22H2
• InChIKey: LVKQRJHUSOIMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{[3-({1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl}piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-{[3-({1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl}piperazine
• 别名: 1-(2-fluorophenyl)-4-[3-({1-[4-(trifluoromethyl)benzoyl]-3-piperidinyl}methoxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.437391
• LogD (pH = 7.4): 5.9187436
• Log P: 6.125794
• 摩尔折射率: 148.9146 cm^3
• 极化性: 55.137924 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.2
• LOG S: -7.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7