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

• ChemBase编号: 541750
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: C(=O)(c1c(nccc1)NC)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CNc1ncccc1C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H25FN4O/c1-22-19-17(9-5-11-23-19)20(26)24(2)16-8-6-12-25(14-16)13-15-7-3-4-10-18(15)21/h3-5,7,9-11,16H,6,8,12-14H2,1-2H3,(H,22,23)
• InChIKey: OBADFHAARJBYRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.28
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.2232457
• LogD (pH = 7.4): 2.8858356
• Log P: 3.1221855
• 摩尔折射率: 103.3395 cm^3
• 极化性: 38.18153 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.862183
• 质子受体: 4