N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 782664
• 分子式: C17H21FN4
• 平均质量: 300.3738432
• 单一同位素质量: 300.17502491
• SMILES: N1(C(CNc2ncncc2)c2ccc(cc2)F)CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCCC1)CNc1ccncn1
• InChI: InChI=1S/C17H21FN4/c18-15-6-4-14(5-7-15)16(22-10-2-1-3-11-22)12-20-17-8-9-19-13-21-17/h4-9,13,16H,1-3,10-12H2,(H,19,20,21)
• InChIKey: CYPSJYDZQLSWBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]pyrimidin-4-amine
• 别名: N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.308212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2696239
• LogD (pH = 7.4): 2.1477637
• Log P: 2.9129238
• 摩尔折射率: 87.8899 cm^3
• 极化性: 32.603493 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -2.49
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5