1-[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 542550
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC(CC1)N1CCC(CC1)O)C
• InChI: InChI=1S/C18H30N4O/c1-4-17-13(2)19-14(3)20-18(17)22-9-5-15(6-10-22)21-11-7-16(23)8-12-21/h15-16,23H,4-12H2,1-3H3
• InChIKey: CJPUNKJXBQLBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]piperidin-4-ol
• 别名: 1'-(5-ethyl-2,6-dimethyl-4-pyrimidinyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6111948
• LogD (pH = 7.4): 0.08776914
• Log P: 1.8797898
• 摩尔折射率: 95.4979 cm^3
• 极化性: 35.91127 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.79
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3