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

• ChemBase编号: 507236
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H29FN4O/c1-24-21-14-19(9-11-25-21)22(28)26(2)15-17-6-5-12-27(16-17)13-10-18-7-3-4-8-20(18)23/h3-4,7-9,11,14,17H,5-6,10,12-13,15-16H2,1-2H3,(H,24,25)
• InChIKey: QKRXZZHJSTXMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylamino)pyridine-4-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-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): -0.24754708
• LogD (pH = 7.4): 1.5636195
• Log P: 2.8056014
• 摩尔折射率: 113.0345 cm^3
• 极化性: 41.78704 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: 2.7
• LOG S: -4.31
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7