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

• ChemBase编号: 541584
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(nc(cc(n1)CC)NCCN1CCC(CC1)O)N1CCCCC1
• Canonical SMILES: CCc1cc(NCCN2CCC(CC2)O)nc(n1)N1CCCCC1
• InChI: InChI=1S/C18H31N5O/c1-2-15-14-17(19-8-13-22-11-6-16(24)7-12-22)21-18(20-15)23-9-4-3-5-10-23/h14,16,24H,2-13H2,1H3,(H,19,20,21)
• InChIKey: UPTPKCIWFXXKEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9208444
• LogD (pH = 7.4): 0.94141537
• Log P: 1.9227773
• 摩尔折射率: 100.708 cm^3
• 极化性: 37.205406 Å^3
• 极化表面积: 64.52 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: 2.97
• LOG S: -3.16
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6