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

• ChemBase编号: 571839
• 分子式: C26H34FN3O
• 平均质量: 423.5660632
• 单一同位素质量: 423.26859094
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(C2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C26H34FN3O/c1-2-13-29-14-11-25(12-15-29)30-16-9-20(10-17-30)26(31)28-24-8-4-6-22(19-24)21-5-3-7-23(27)18-21/h3-8,18-20,25H,2,9-17H2,1H3,(H,28,31)
• InChIKey: QXXZNTUUXWGAKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.885033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.104551
• LogD (pH = 7.4): 1.4164429
• Log P: 4.393646
• 摩尔折射率: 126.7236 cm^3
• 极化性: 49.524105 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.16
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4