1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-methylbutan-1-ol

• ChemBase编号: 337368
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: c1(c(c(ncn1)C)C)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)c1ncnc(c1C)C)O)C
• InChI: InChI=1S/C16H27N3O/c1-11(2)9-15(20)14-5-7-19(8-6-14)16-12(3)13(4)17-10-18-16/h10-11,14-15,20H,5-9H2,1-4H3
• InChIKey: GELLGKKYQLPDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-methylbutan-1-ol
• IUPAC传统名: 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-methylbutan-1-ol
• 别名: 1-[1-(5,6-dimethyl-4-pyrimidinyl)-4-piperidinyl]-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3708017
• LogD (pH = 7.4): 2.835386
• Log P: 2.846374
• 摩尔折射率: 83.7318 cm^3
• 极化性: 31.507221 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.45
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4