N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-4,4-difluoropiperidine-1-carboxamide

• ChemBase编号: 661001
• 分子式: C17H21F2N3O3
• 平均质量: 353.3637464
• 单一同位素质量: 353.15509799
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1cc(C(=O)NC2CC2)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)(F)F)C(=O)NC1CC1
• InChI: InChI=1S/C17H21F2N3O3/c1-25-14-5-2-11(15(23)20-12-3-4-12)10-13(14)21-16(24)22-8-6-17(18,19)7-9-22/h2,5,10,12H,3-4,6-9H2,1H3,(H,20,23)(H,21,24)
• InChIKey: IAJMSYGGTQWPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-4,4-difluoropiperidine-1-carboxamide
• IUPAC传统名: N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-4,4-difluoropiperidine-1-carboxamide
• 别名: N-{5-[(cyclopropylamino)carbonyl]-2-methoxyphenyl}-4,4-difluoropiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.702215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.776696
• LogD (pH = 7.4): 1.7766758
• Log P: 1.7766964
• 摩尔折射率: 88.6432 cm^3
• 极化性: 32.718777 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.51
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4