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

• ChemBase编号: 545221
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-20-17(11-18(24)21-13)15-7-5-9-23(12-15)19(25)14-6-4-8-16(10-14)22(2)3/h4,6,8,10-11,15H,5,7,9,12H2,1-3H3,(H,20,21,24)
• InChIKey: NGHQLBGYFWRECO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9102962
• LogD (pH = 7.4): 2.9175072
• Log P: 2.9176106
• 摩尔折射率: 99.1752 cm^3
• 极化性: 36.64074 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: 0.15
• LOG S: -3.12
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3