2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 363065
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: N1(c2cc(C(=O)N)ccn2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H20FN3O2/c19-15-3-5-16(6-4-15)24-12-13-2-1-9-22(11-13)17-10-14(18(20)23)7-8-21-17/h3-8,10,13H,1-2,9,11-12H2,(H2,20,23)
• InChIKey: KOJSOVFZQPSFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: 2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.855971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.538842
• LogD (pH = 7.4): 2.6048706
• Log P: 2.6057856
• 摩尔折射率: 90.6414 cm^3
• 极化性: 33.679283 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.94
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5