5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine

• ChemBase编号: 462880
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C19H23FN4O/c1-13-16(11-22-19(21)23-13)18(25)24-10-4-5-14(12-24)8-9-15-6-2-3-7-17(15)20/h2-3,6-7,11,14H,4-5,8-10,12H2,1H3,(H2,21,22,23)
• InChIKey: RUAWPPPEQKYHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine
• IUPAC传统名: 5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine
• 别名: 5-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-4-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.993673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7079308
• LogD (pH = 7.4): 2.709915
• Log P: 2.7099404
• 摩尔折射率: 96.959 cm^3
• 极化性: 35.634853 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.85
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4