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

• ChemBase编号: 358828
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCCC(C1)COc1ccccc1F)NC1CC1
• InChI: InChI=1S/C21H24FN3O2/c22-18-5-1-2-6-19(18)27-14-15-4-3-11-25(13-15)20-12-16(9-10-23-20)21(26)24-17-7-8-17/h1-2,5-6,9-10,12,15,17H,3-4,7-8,11,13-14H2,(H,24,26)
• InChIKey: BFVRKPDDWMJZHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.412589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.234788
• LogD (pH = 7.4): 3.2942095
• Log P: 3.2950263
• 摩尔折射率: 102.7493 cm^3
• 极化性: 38.465034 Å^3
• 极化表面积: 54.46 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: 0.94
• LOG S: -2.7
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6