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

• ChemBase编号: 470168
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CC(c2cc(nc(n2)C)N2CCOCC2)CCC1)c1c(O)cccc1
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCCN(C1)C(=O)c1ccccc1O
• InChI: InChI=1S/C21H26N4O3/c1-15-22-18(13-20(23-15)24-9-11-28-12-10-24)16-5-4-8-25(14-16)21(27)17-6-2-3-7-19(17)26/h2-3,6-7,13,16,26H,4-5,8-12,14H2,1H3
• InChIKey: QAEUKHCMZXLEGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.176958
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8992286
• LogD (pH = 7.4): 3.200571
• Log P: 3.2750192
• 摩尔折射率: 108.2497 cm^3
• 极化性: 40.29758 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: 0.68
• LOG S: -1.99
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3