4,6-dimethyl-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine

• ChemBase编号: 622135
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(N2CC(OCc3ncccc3)CCC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H22N4O/c1-13-10-14(2)20-17(19-13)21-9-5-7-16(11-21)22-12-15-6-3-4-8-18-15/h3-4,6,8,10,16H,5,7,9,11-12H2,1-2H3
• InChIKey: JBODDZJNGZZJHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine
• 别名: 4,6-dimethyl-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.986559
• LogD (pH = 7.4): 2.1044614
• Log P: 2.1061673
• 摩尔折射率: 86.4681 cm^3
• 极化性: 32.90843 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.16
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4