1-(1-ethylpiperidin-4-yl)-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 567767
• 分子式: C25H32FN3O
• 平均质量: 409.5394832
• 单一同位素质量: 409.25294088
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(C2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C25H32FN3O/c1-2-28-13-11-24(12-14-28)29-15-9-19(10-16-29)25(30)27-23-8-4-6-21(18-23)20-5-3-7-22(26)17-20/h3-8,17-19,24H,2,9-16H2,1H3,(H,27,30)
• InChIKey: DGGIDQONJFDAKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.88502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4176198
• LogD (pH = 7.4): 1.0868291
• Log P: 3.8711233
• 摩尔折射率: 122.1996 cm^3
• 极化性: 47.678795 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.75
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4