N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 858418
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H29FN4O/c1-24-21-15-19(7-11-25-21)22(28)26(2)16-17-8-12-27(13-9-17)14-10-18-5-3-4-6-20(18)23/h3-7,11,15,17H,8-10,12-14,16H2,1-2H3,(H,24,25)
• InChIKey: WEIRJBVMAPXNOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(methylamino)pyridine-4-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(methylamino)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23899622
• LogD (pH = 7.4): 1.5928758
• Log P: 2.7640445
• 摩尔折射率: 113.1333 cm^3
• 极化性: 41.787045 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.34
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7