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

• ChemBase编号: 612574
• 分子式: C33H36FN5O2
• 平均质量: 553.6696432
• 单一同位素质量: 553.28530364
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C33H36FN5O2/c34-31-9-1-2-10-32(31)37-20-18-36(19-21-37)23-26-6-3-8-30(22-26)41-25-27-7-4-16-38(24-27)33(40)28-11-13-29(14-12-28)39-17-5-15-35-39/h1-3,5-6,8-15,17,22,27H,4,7,16,18-21,23-25H2
• InChIKey: NXZLXQQJKQPQCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6453037
• LogD (pH = 7.4): 5.126713
• Log P: 5.333764
• 摩尔折射率: 161.3026 cm^3
• 极化性: 61.217228 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -6.25
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8