ethyl 4-{[3-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}piperazine-1-carboxylate

• ChemBase编号: 403297
• 分子式: C32H36FN3O4
• 平均质量: 545.6443432
• 单一同位素质量: 545.26898487
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCN(C(=O)OCC)CC3)ccc2)CC1)c1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C32H36FN3O4/c1-2-39-32(38)36-19-17-34(18-20-36)23-24-5-3-8-30(21-24)40-29-13-15-35(16-14-29)31(37)26-11-9-25(10-12-26)27-6-4-7-28(33)22-27/h3-12,21-22,29H,2,13-20,23H2,1H3
• InChIKey: BGKIJPHQEFEHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-[3-({1-[(3'-fluoro-4-biphenylyl)carbonyl]-4-piperidinyl}oxy)benzyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6619556
• LogD (pH = 7.4): 4.6530476
• Log P: 4.7048864
• 摩尔折射率: 153.5028 cm^3
• 极化性: 59.930347 Å^3
• 极化表面积: 62.32 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: 5.59
• LOG S: -7.43
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6