4-ethyl-N1-[3-(3-fluorophenyl)phenyl]-N4-methylpiperidine-1,4-dicarboxamide

• ChemBase编号: 506207
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: C(=O)(N1CCC(C(=O)NC)(CC1)CC)Nc1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: CNC(=O)C1(CC)CCN(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C22H26FN3O2/c1-3-22(20(27)24-2)10-12-26(13-11-22)21(28)25-19-9-5-7-17(15-19)16-6-4-8-18(23)14-16/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: CISWJNIDOMARSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N1-[3-(3-fluorophenyl)phenyl]-N4-methylpiperidine-1,4-dicarboxamide
• IUPAC传统名: 4-ethyl-N1-[3-(3-fluorophenyl)phenyl]-N4-methylpiperidine-1,4-dicarboxamide
• 别名: 4-ethyl-N~1~-(3'-fluorobiphenyl-3-yl)-N~4~-methylpiperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.276931
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6051168
• LogD (pH = 7.4): 3.6051166
• Log P: 3.605117
• 摩尔折射率: 108.9465 cm^3
• 极化性: 42.14629 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.98
• LOG S: -4.54
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4