N-[1-(4-fluorophenyl)piperidin-4-yl]-4-(hydroxymethyl)pyridine-2-carboxamide

• ChemBase编号: 664020
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: C(=O)(c1nccc(c1)CO)NC1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: OCc1ccnc(c1)C(=O)NC1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O2/c19-14-1-3-16(4-2-14)22-9-6-15(7-10-22)21-18(24)17-11-13(12-23)5-8-20-17/h1-5,8,11,15,23H,6-7,9-10,12H2,(H,21,24)
• InChIKey: NMWMPYPCTHRBHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)piperidin-4-yl]-4-(hydroxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)piperidin-4-yl]-4-(hydroxymethyl)pyridine-2-carboxamide
• 别名: N-[1-(4-fluorophenyl)piperidin-4-yl]-4-(hydroxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.283675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.443258
• LogD (pH = 7.4): 1.5081255
• Log P: 1.5090185
• 摩尔折射率: 90.4861 cm^3
• 极化性: 33.62394 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.22
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4