[1-(4-aminopyrimidin-2-yl)-4-[(2-chlorophenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 404228
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: n1c(N2CCC(Cc3c(Cl)cccc3)(CC2)CO)nccc1N
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(n1)N)Cc1ccccc1Cl
• InChI: InChI=1S/C17H21ClN4O/c18-14-4-2-1-3-13(14)11-17(12-23)6-9-22(10-7-17)16-20-8-5-15(19)21-16/h1-5,8,23H,6-7,9-12H2,(H2,19,20,21)
• InChIKey: YXABYGQOIHOGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-aminopyrimidin-2-yl)-4-[(2-chlorophenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [1-(4-aminopyrimidin-2-yl)-4-[(2-chlorophenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-(4-aminopyrimidin-2-yl)-4-(2-chlorobenzyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6765925
• LogD (pH = 7.4): 2.752642
• Log P: 2.9411755
• 摩尔折射率: 94.552 cm^3
• 极化性: 34.98639 Å^3
• 极化表面积: 75.27 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: 2
• Log P: 3.71
• LOG S: -4.79
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4