N-(4-fluoro-3-methylphenyl)-4-(pyrrolidin-1-yl)piperidine-1-carboxamide

• ChemBase编号: 647399
• 分子式: C17H24FN3O
• 平均质量: 305.3903632
• 单一同位素质量: 305.19034062
• SMILES: C(=O)(N1CCC(N2CCCC2)CC1)Nc1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC1)Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C17H24FN3O/c1-13-12-14(4-5-16(13)18)19-17(22)21-10-6-15(7-11-21)20-8-2-3-9-20/h4-5,12,15H,2-3,6-11H2,1H3,(H,19,22)
• InChIKey: WLALZRGPYWDXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-3-methylphenyl)-4-(pyrrolidin-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-fluoro-3-methylphenyl)-4-(pyrrolidin-1-yl)piperidine-1-carboxamide
• 别名: N-(4-fluoro-3-methylphenyl)-4-pyrrolidin-1-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.730186
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0113797
• LogD (pH = 7.4): 0.122482605
• Log P: 2.4134898
• 摩尔折射率: 87.6408 cm^3
• 极化性: 32.5714 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: 2.55
• LOG S: -3.6
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2