3-methyl-1-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]butan-1-ol

• ChemBase编号: 842751
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C(=O)(N1CCC(C(CC(C)C)O)CC1)c1cnc(nc1)C
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1cnc(nc1)C)O)C
• InChI: InChI=1S/C16H25N3O2/c1-11(2)8-15(20)13-4-6-19(7-5-13)16(21)14-9-17-12(3)18-10-14/h9-11,13,15,20H,4-8H2,1-3H3
• InChIKey: CUPBXBFTQHYUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]butan-1-ol
• IUPAC传统名: 3-methyl-1-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]butan-1-ol
• 别名: 3-methyl-1-{1-[(2-methyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2050594
• LogD (pH = 7.4): 1.2050775
• Log P: 1.2050778
• 摩尔折射率: 82.8532 cm^3
• 极化性: 31.455746 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 0.29
• LOG S: -2.88
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4