[1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 352615
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(nc(ccn1)N)N1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(n1)N)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN4O/c18-14-4-1-3-13(9-14)10-17(12-23)6-2-8-22(11-17)16-20-7-5-15(19)21-16/h1,3-5,7,9,23H,2,6,8,10-12H2,(H2,19,20,21)
• InChIKey: PNPSGHHUSZSPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(4-aminopyrimidin-2-yl)-3-(3-chlorobenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8348382
• LogD (pH = 7.4): 2.9106927
• Log P: 3.0970829
• 摩尔折射率: 94.398 cm^3
• 极化性: 34.985844 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: 3.66
• LOG S: -4.75
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4