N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-6-(methoxymethyl)pyridine-2-carboxamide

• ChemBase编号: 724819
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(c1nc(COC)ccc1)NC1CN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: COCc1cccc(n1)C(=O)NC1CCCN(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O2/c1-26-14-18-4-2-6-19(22-18)20(25)23-17-5-3-11-24(13-17)12-15-7-9-16(21)10-8-15/h2,4,6-10,17H,3,5,11-14H2,1H3,(H,23,25)
• InChIKey: KOUCDRLTUKERRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-6-(methoxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-6-(methoxymethyl)pyridine-2-carboxamide
• 别名: N-[1-(4-fluorobenzyl)piperidin-3-yl]-6-(methoxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.558655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8398257
• LogD (pH = 7.4): 2.3188336
• Log P: 2.5243728
• 摩尔折射率: 98.6084 cm^3
• 极化性: 37.74064 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.26
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6