1-{1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 859589
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nc(nc(c1)CN)C)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: NCc1cc(nc(n1)C)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C16H27N5O/c1-12-18-13(10-17)9-16(19-12)20-7-4-14(5-8-20)21-6-2-3-15(22)11-21/h9,14-15,22H,2-8,10-11,17H2,1H3
• InChIKey: KKOXNRZUKOEKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885961
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.672529
• LogD (pH = 7.4): -2.4161005
• Log P: 0.45273876
• 摩尔折射率: 88.9946 cm^3
• 极化性: 33.908024 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: 0.16
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3