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

• ChemBase编号: 591345
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(c1c(nccc1)OC)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: COc1ncccc1C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H24FN3O2/c1-23(20(25)17-9-5-11-22-19(17)26-2)16-8-6-12-24(14-16)13-15-7-3-4-10-18(15)21/h3-5,7,9-11,16H,6,8,12-14H2,1-2H3
• InChIKey: SVRLUDPSUWZNRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1750232
• LogD (pH = 7.4): 2.6430888
• Log P: 2.841736
• 摩尔折射率: 99.6089 cm^3
• 极化性: 37.730705 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.19
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4