4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(2-methoxyethyl)pyrimidin-2-amine

• ChemBase编号: 586936
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: C1(c2nc(ncc2)NCCOC)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: COCCNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4O/c1-24-13-12-22-17-21-9-6-16(23-17)18(7-10-20-11-8-18)14-4-2-3-5-15(14)19/h2-6,9,20H,7-8,10-13H2,1H3,(H,21,22,23)
• InChIKey: DJNSRCDBQCZSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(2-methoxyethyl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(2-methoxyethyl)pyrimidin-2-amine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-(2-methoxyethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.8065195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5310854
• LogD (pH = 7.4): 0.2736981
• Log P: 2.683135
• 摩尔折射率: 108.8239 cm^3
• 极化性: 37.27958 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -2.75
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 6