1-{1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 581828
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: N1(c2cc(c3cc(F)ccc3)ccc2)CCC(N2CCC(C(=O)N)CC2)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C1CCN(CC1)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H28FN3O/c24-20-5-1-3-18(15-20)19-4-2-6-22(16-19)27-13-9-21(10-14-27)26-11-7-17(8-12-26)23(25)28/h1-6,15-17,21H,7-14H2,(H2,25,28)
• InChIKey: NYVJNGMUKUZIQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: 1'-(3'-fluoro-3-biphenylyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.52897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25054187
• LogD (pH = 7.4): 0.98162407
• Log P: 3.1641912
• 摩尔折射率: 111.4944 cm^3
• 极化性: 43.605347 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.48
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4