1-(2-{[2-(2-chlorophenyl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 696879
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCCc1c(Cl)cccc1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCCc1ccccc1Cl
• InChI: InChI=1S/C17H21ClN4O/c18-15-4-2-1-3-13(15)5-9-19-17-20-10-6-16(21-17)22-11-7-14(23)8-12-22/h1-4,6,10,14,23H,5,7-9,11-12H2,(H,19,20,21)
• InChIKey: OSXDDCIVLPLTBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(2-chlorophenyl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{[2-(2-chlorophenyl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-(2-{[2-(2-chlorophenyl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.0983715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5909712
• LogD (pH = 7.4): 2.6647484
• Log P: 2.8390396
• 摩尔折射率: 95.5009 cm^3
• 极化性: 34.98566 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 3.32
• LOG S: -4.46
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5