{1-[6-(dimethylamino)pyrimidin-4-yl]-3-propylpiperidin-3-yl}methanol

• ChemBase编号: 508381
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(N2CC(CO)(CCC2)CCC)cc(ncn1)N(C)C
• Canonical SMILES: CCCC1(CO)CCCN(C1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C15H26N4O/c1-4-6-15(11-20)7-5-8-19(10-15)14-9-13(18(2)3)16-12-17-14/h9,12,20H,4-8,10-11H2,1-3H3
• InChIKey: ZKTIGJFVRGBSQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[6-(dimethylamino)pyrimidin-4-yl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[6-(dimethylamino)pyrimidin-4-yl]-3-propylpiperidin-3-yl}methanol
• 别名: {1-[6-(dimethylamino)pyrimidin-4-yl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2909222
• LogD (pH = 7.4): 2.5218952
• Log P: 2.6564443
• 摩尔折射率: 84.1949 cm^3
• 极化性: 30.95642 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.62
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5