1-{2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 758430
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1c(N2CC(N(CC2)C)CCO)nccc1N1CCC(CC1)O
• Canonical SMILES: OCCC1CN(CCN1C)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C16H27N5O2/c1-19-9-10-21(12-13(19)5-11-22)16-17-6-2-15(18-16)20-7-3-14(23)4-8-20/h2,6,13-14,22-23H,3-5,7-12H2,1H3
• InChIKey: KYSSYCOKKNQSGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{2-[3-(2-hydroxyethyl)-4-methyl-1-piperazinyl]-4-pyrimidinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.105729
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1524124
• LogD (pH = 7.4): -0.19030184
• Log P: 0.13387069
• 摩尔折射率: 92.4413 cm^3
• 极化性: 34.23971 Å^3
• 极化表面积: 75.96 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: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -0.95
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 4