1-(4-fluorophenyl)-4-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 628044
• 分子式: C24H28FN5O
• 平均质量: 421.5104232
• 单一同位素质量: 421.22778876
• SMILES: n1c(noc1CN1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C24H28FN5O/c25-20-8-10-21(11-9-20)29-13-15-30(16-14-29)22-7-4-12-28(17-22)18-23-26-24(27-31-23)19-5-2-1-3-6-19/h1-3,5-6,8-11,22H,4,7,12-18H2
• InChIKey: OWTXSHPEZAHJHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(4-fluorophenyl)-4-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.085486
• LogD (pH = 7.4): 3.889481
• Log P: 4.654571
• 摩尔折射率: 131.9502 cm^3
• 极化性: 46.108295 Å^3
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.51
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 5