6-(4-fluoropiperidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 728589
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C19H23FN4O/c20-16-8-12-24(13-9-16)18-7-6-15(14-23-18)19(25)22-11-3-5-17-4-1-2-10-21-17/h1-2,4,6-7,10,14,16H,3,5,8-9,11-13H2,(H,22,25)
• InChIKey: PHDZANHCSBCKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluoropiperidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-fluoropiperidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(4-fluoropiperidin-1-yl)-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7187952
• LogD (pH = 7.4): 1.8536006
• Log P: 1.855489
• 摩尔折射率: 96.0384 cm^3
• 极化性: 35.799564 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.29
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6