1-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 338395
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(C(=O)N2CCC(N3CCC(CC3)O)CC2)c(nc(nc1)C)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C17H26N4O2/c1-12-16(11-18-13(2)19-12)17(23)21-7-3-14(4-8-21)20-9-5-15(22)6-10-20/h11,14-15,22H,3-10H2,1-2H3
• InChIKey: YQXMUFTZCGUJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]piperidin-4-ol
• 别名: 1'-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-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): -3.8895657
• LogD (pH = 7.4): -2.2354732
• Log P: -0.62018925
• 摩尔折射率: 89.9854 cm^3
• 极化性: 34.023697 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.08
• LOG S: -1.91
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2