3-[(dimethylamino)methyl]-1-(4-propylpyrimidine-5-carbonyl)piperidin-3-ol

• ChemBase编号: 840455
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C16H26N4O2/c1-4-6-14-13(9-17-12-18-14)15(21)20-8-5-7-16(22,11-20)10-19(2)3/h9,12,22H,4-8,10-11H2,1-3H3
• InChIKey: LHOIEYLFQPXKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(4-propylpyrimidine-5-carbonyl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(4-propylpyrimidine-5-carbonyl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(4-propyl-5-pyrimidinyl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8549728
• LogD (pH = 7.4): -1.2579722
• Log P: 0.34207833
• 摩尔折射率: 86.8257 cm^3
• 极化性: 32.983257 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.29
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5