N4-[3-(3-fluorophenyl)phenyl]-N1-(2-methoxyethyl)piperidine-1,4-dicarboxamide

• ChemBase编号: 676762
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: C(=O)(N1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1)NCCOC
• Canonical SMILES: COCCNC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C22H26FN3O3/c1-29-13-10-24-22(28)26-11-8-16(9-12-26)21(27)25-20-7-3-5-18(15-20)17-4-2-6-19(23)14-17/h2-7,14-16H,8-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: FBIKZVOSVPXBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(3-fluorophenyl)phenyl]-N1-(2-methoxyethyl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N4-[3-(3-fluorophenyl)phenyl]-N1-(2-methoxyethyl)piperidine-1,4-dicarboxamide
• 别名: N~4~-(3'-fluorobiphenyl-3-yl)-N~1~-(2-methoxyethyl)piperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.860993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5575585
• LogD (pH = 7.4): 2.5575585
• Log P: 2.5575588
• 摩尔折射率: 110.888 cm^3
• 极化性: 42.84495 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.94
• LOG S: -4.62
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6