3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 787839
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)c2cc(O)ccc2)CC1)C)N1CCOCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C21H26N4O3/c1-15-22-19(14-20(23-15)24-9-11-28-12-10-24)16-5-7-25(8-6-16)21(27)17-3-2-4-18(26)13-17/h2-4,13-14,16,26H,5-12H2,1H3
• InChIKey: WCAIUJFXNWBJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol
• 别名: 3-({4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 8.818724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0851243
• LogD (pH = 7.4): 2.454841
• Log P: 2.4790795
• 摩尔折射率: 108.4037 cm^3
• 极化性: 40.295708 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.98
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3