N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 458061
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: C(=O)(c1cnc(nc1)NC)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C21H28FN5O/c1-23-21-24-13-18(14-25-21)20(28)26(2)15-16-7-10-27(11-8-16)12-9-17-5-3-4-6-19(17)22/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,23,24,25)
• InChIKey: FSIPAFGEMPXLKS-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)pyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.821988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7701545
• LogD (pH = 7.4): 0.97263896
• Log P: 2.1425352
• 摩尔折射率: 111.587 cm^3
• 极化性: 40.911617 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.12
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7