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

• ChemBase编号: 771568
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(nc(cc1N1CC(N(CC1)C)CCO)C)N1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C)c1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C17H29N5O/c1-14-12-16(19-17(18-14)21-7-4-3-5-8-21)22-10-9-20(2)15(13-22)6-11-23/h12,15,23H,3-11,13H2,1-2H3
• InChIKey: PEMYSMYEIJNGKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-methyl-4-[6-methyl-2-(1-piperidinyl)-4-pyrimidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921757
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6078391
• LogD (pH = 7.4): 1.0934439
• Log P: 1.7975475
• 摩尔折射率: 95.4505 cm^3
• 极化性: 35.365047 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.27
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4