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

• ChemBase编号: 354088
• 分子式: C29H31F3N4O2
• 平均质量: 524.5772496
• 单一同位素质量: 524.23991091
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCC(Oc2cc(CN3CCN(c4ncccc4)CC3)ccc2)CC1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C29H31F3N4O2/c30-29(31,32)26-9-2-1-8-25(26)28(37)36-14-11-23(12-15-36)38-24-7-5-6-22(20-24)21-34-16-18-35(19-17-34)27-10-3-4-13-33-27/h1-10,13,20,23H,11-12,14-19,21H2
• InChIKey: CDBPZROSRZBVOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.782396
• LogD (pH = 7.4): 4.5445247
• Log P: 4.8577194
• 摩尔折射率: 142.1356 cm^3
• 极化性: 52.715355 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -6.31
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6