N-(2-fluoro-5-methylphenyl)-3-(piperidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 426515
• 分子式: C17H24FN3O
• 平均质量: 305.3903632
• 单一同位素质量: 305.19034062
• SMILES: C(=O)(N1CC(N2CCCCC2)CC1)Nc1c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1CCC(C1)N1CCCCC1)F
• InChI: InChI=1S/C17H24FN3O/c1-13-5-6-15(18)16(11-13)19-17(22)21-10-7-14(12-21)20-8-3-2-4-9-20/h5-6,11,14H,2-4,7-10,12H2,1H3,(H,19,22)
• InChIKey: DQVKYRWQQZEUAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-3-(piperidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-3-(piperidin-1-yl)pyrrolidine-1-carboxamide
• 别名: N-(2-fluoro-5-methylphenyl)-3-piperidin-1-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.421637
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.22625187
• LogD (pH = 7.4): 1.479477
• Log P: 2.7980986
• 摩尔折射率: 87.3764 cm^3
• 极化性: 32.570778 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.34
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2