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

• ChemBase编号: 706658
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(c2cc(C(=O)NC(C)C)ccn2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CCCC(C1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C21H26FN3O2/c1-15(2)24-21(26)17-9-10-23-20(12-17)25-11-3-4-16(13-25)14-27-19-7-5-18(22)6-8-19/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3,(H,24,26)
• InChIKey: AOUXIUJBKKLUTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.58
• LOG S: -3.26
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.5424788
• LogD (pH = 7.4): 3.6020262
• Log P: 3.6028447
• 摩尔折射率: 104.7055 cm^3
• 极化性: 39.185535 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
• Acid pKa: 14.420263
• 质子受体: 4
• 质子供体: 1