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

• ChemBase编号: 848237
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)c1ccncc1
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)c1ccncc1
• InChI: InChI=1S/C19H22FN3O/c1-22(19(24)15-8-10-21-11-9-15)17-6-4-12-23(14-17)13-16-5-2-3-7-18(16)20/h2-3,5,7-11,17H,4,6,12-14H2,1H3
• InChIKey: NCPOCSSDFMPHIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.63135797
• LogD (pH = 7.4): 2.1631782
• Log P: 2.40495
• 摩尔折射率: 92.8322 cm^3
• 极化性: 35.194622 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.6
• LOG S: -2.31
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4