1-(2-chlorophenyl)-2-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 338893
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: n1c(cc(nc1C)C1CCNCC1)NCC(c1c(Cl)cccc1)O
• Canonical SMILES: Cc1nc(NCC(c2ccccc2Cl)O)cc(n1)C1CCNCC1
• InChI: InChI=1S/C18H23ClN4O/c1-12-22-16(13-6-8-20-9-7-13)10-18(23-12)21-11-17(24)14-4-2-3-5-15(14)19/h2-5,10,13,17,20,24H,6-9,11H2,1H3,(H,21,22,23)
• InChIKey: OWRPLSWCGGOXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-2-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 1-(2-chlorophenyl)-2-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethanol
• 别名: 1-(2-chlorophenyl)-2-[(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 13.888853
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8552627
• LogD (pH = 7.4): 0.11478563
• Log P: 2.6134624
• 摩尔折射率: 98.257 cm^3
• 极化性: 37.12898 Å^3
• 极化表面积: 70.07 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: 4
• 质子供体: 3
• Log P: 2.72
• LOG S: -3.04
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5