N-(6-fluoropyridin-3-yl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 843147
• 分子式: C17H26FN5O
• 平均质量: 335.4196432
• 单一同位素质量: 335.2121387
• SMILES: C(=O)(N1CCN(CC2CN(CCC2)C)CC1)Nc1cnc(F)cc1
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)C(=O)Nc1ccc(nc1)F
• InChI: InChI=1S/C17H26FN5O/c1-21-6-2-3-14(12-21)13-22-7-9-23(10-8-22)17(24)20-15-4-5-16(18)19-11-15/h4-5,11,14H,2-3,6-10,12-13H2,1H3,(H,20,24)
• InChIKey: QIZRFKFMWROSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-fluoropyridin-3-yl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(6-fluoropyridin-3-yl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• 别名: N-(6-fluoropyridin-3-yl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2365885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2688954
• LogD (pH = 7.4): -1.0706832
• Log P: 1.0198061
• 摩尔折射率: 94.6857 cm^3
• 极化性: 35.135292 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.39
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3