5-fluoro-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]pyridine

• ChemBase编号: 626735
• 分子式: C16H24FN3
• 平均质量: 277.3802632
• 单一同位素质量: 277.195426
• SMILES: N1(c2ncc(cc2)F)CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)c1ccc(cn1)F
• InChI: InChI=1S/C16H24FN3/c1-19-8-4-13(5-9-19)14-6-10-20(11-7-14)16-3-2-15(17)12-18-16/h2-3,12-14H,4-11H2,1H3
• InChIKey: GBUYUTORWGERAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]pyridine
• IUPAC传统名: 5-fluoro-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]pyridine
• 别名: 1-(5-fluoro-2-pyridinyl)-1'-methyl-4,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5897778
• LogD (pH = 7.4): 0.89295346
• Log P: 2.7128534
• 摩尔折射率: 81.2247 cm^3
• 极化性: 30.54633 Å^3
• 极化表面积: 19.37 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: 0
• Log P: 2.63
• LOG S: -2.46
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2