1-(pyridin-3-ylmethyl)-4-{[3-({1-[2-(trifluoromethoxy)benzenesulfonyl]piperidin-4-yl}oxy)phenyl]methyl}piperazine

• ChemBase编号: 402854
• 分子式: C29H33F3N4O4S
• 平均质量: 590.6569296
• 单一同位素质量: 590.21746122
• SMILES: S(=O)(=O)(c1c(OC(F)(F)F)cccc1)N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: FC(Oc1ccccc1S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1)(F)F
• InChI: InChI=1S/C29H33F3N4O4S/c30-29(31,32)40-27-8-1-2-9-28(27)41(37,38)36-13-10-25(11-14-36)39-26-7-3-5-23(19-26)21-34-15-17-35(18-16-34)22-24-6-4-12-33-20-24/h1-9,12,19-20,25H,10-11,13-18,21-22H2
• InChIKey: ICTWNWTXAVZVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-{[3-({1-[2-(trifluoromethoxy)benzenesulfonyl]piperidin-4-yl}oxy)phenyl]methyl}piperazine
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-{[3-({1-[2-(trifluoromethoxy)benzenesulfonyl]piperidin-4-yl}oxy)phenyl]methyl}piperazine
• 别名: 1-(3-pyridinylmethyl)-4-{3-[(1-{[2-(trifluoromethoxy)phenyl]sulfonyl}-4-piperidinyl)oxy]benzyl}piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.111284
• LogD (pH = 7.4): 3.8481367
• Log P: 4.4052687
• 摩尔折射率: 146.1123 cm^3
• 极化性: 58.135803 Å^3
• 极化表面积: 75.21 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: 8
• 质子供体: 0
• Log P: 4.59
• LOG S: -3.77
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8