1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]piperidin-3-ol

• ChemBase编号: 510356
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(ncc(cn1)CNCCN1CC(O)CCC1)c1cc(ccc1)C
• Canonical SMILES: OC1CCCN(C1)CCNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C19H26N4O/c1-15-4-2-5-17(10-15)19-21-12-16(13-22-19)11-20-7-9-23-8-3-6-18(24)14-23/h2,4-5,10,12-13,18,20,24H,3,6-9,11,14H2,1H3
• InChIKey: PLJIKQHQSJEYGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]piperidin-3-ol
• IUPAC传统名: 1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]piperidin-3-ol
• 别名: 1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4499139
• LogD (pH = 7.4): 0.7868841
• Log P: 2.1666007
• 摩尔折射率: 107.9452 cm^3
• 极化性: 38.27352 Å^3
• 极化表面积: 61.28 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: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.31
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6