6-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 541335
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)c1cc(N(C)C)ccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-20-17(12-18(24)21-13)14-7-9-23(10-8-14)19(25)15-5-4-6-16(11-15)22(2)3/h4-6,11-12,14H,7-10H2,1-3H3,(H,20,21,24)
• InChIKey: COVCFZQKFLXARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[3-(dimethylamino)benzoyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.764352
• LogD (pH = 7.4): 2.7715676
• Log P: 2.771671
• 摩尔折射率: 99.3292 cm^3
• 极化性: 36.64087 Å^3
• 极化表面积: 69.56 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: 0.13
• LOG S: -3.1
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3